ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid

C39H66O8 — CID 158859866

IUPACethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid
SMILESC.CC.COC(=O)C(/C=C(/C)CCC1=C(C)CCCC1(C)C)C(=O)O.COC(=O)C(/C=C(\C)CCC1=C(C)CCCC1(C)C)C(=O)O
InChIInChI=1S/2C18H28O4.C2H6.CH4/c2*1-12(11-14(16(19)20)17(21)22-5)8-9-15-13(2)7-6-10-18(15,3)4;1-2;/h2*11,14H,6-10H2,1-5H3,(H,19,20);1-2H3;1H4/b12-11+;12-11-;;
InChIKeyJANGOZKFOYSCCR-BDVCZLBXSA-N
MW662.95 g/mol
LogP9.89
Rot. Bonds12

About ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid

ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid (PubChem CID 158859866) has the molecular formula C39H66O8 and a molecular weight of 662.95 g/mol. Its IUPAC name is ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid.

Molecular Properties

Compound Nameethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid
PubChem CID158859866
Molecular FormulaC39H66O8
Molecular Weight662.95 g/mol
Exact Mass662.48
IUPAC Nameethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid
SMILESC.CC.COC(=O)C(/C=C(/C)CCC1=C(C)CCCC1(C)C)C(=O)O.COC(=O)C(/C=C(\C)CCC1=C(C)CCCC1(C)C)C(=O)O
InChIInChI=1S/2C18H28O4.C2H6.CH4/c2*1-12(11-14(16(19)20)17(21)22-5)8-9-15-13(2)7-6-10-18(15,3)4;1-2;/h2*11,14H,6-10H2,1-5H3,(H,19,20);1-2H3;1H4/b12-11+;12-11-;;
InChIKeyJANGOZKFOYSCCR-BDVCZLBXSA-N
XLogP9.89
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.95
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid with MolForge

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Related Compounds

[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate
CID 15895494
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
(E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one
CID 167089610
fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate
CID 145154298
(Z)-N,N,4-trimethyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enamide
CID 10588597
3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid
CID 67626510
(2Z,4Z,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienoic acid
CID 5326825
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-en-1-ol
CID 5372328
(6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
CID 165111449
[3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine
CID 91120791
(E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal
CID 15381898
[(3E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-3,6-dienyl]-ethoxy-dimethylsilane
CID 167424473

Frequently Asked Questions

What is the IUPAC name of ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid?
The IUPAC name of ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid (CID 158859866) is ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid.
What is the SMILES notation for ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid?
The canonical SMILES for ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid is C.CC.COC(=O)C(/C=C(/C)CCC1=C(C)CCCC1(C)C)C(=O)O.COC(=O)C(/C=C(\C)CCC1=C(C)CCCC1(C)C)C(=O)O.
What is the InChIKey of ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid?
The InChIKey is JANGOZKFOYSCCR-BDVCZLBXSA-N. The full InChI is InChI=1S/2C18H28O4.C2H6.CH4/c2*1-12(11-14(16(19)20)17(21)22-5)8-9-15-13(2)7-6-10-18(15,3)4;1-2;/h2*11,14H,6-10H2,1-5H3,(H,19,20);1-2H3;1H4/b12-11+;12-11-;;.
What are the key properties of ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid?
ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid has a molecular weight of 662.95 g/mol, XLogP of 9.89, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid is sourced from PubChem (CID 158859866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).