(2Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol;ethane;2-methylpropane

C26H46O2 — CID 142518824

IUPAC(2Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol;ethane;2-methylpropane
SMILESCC.CC(C)C.CC1=C(C/C=C(\C)C(O)C#C/C(C)=C\CO)C(C)(C)CCC1
InChIInChI=1S/C20H30O2.C4H10.C2H6/c1-15(12-14-21)8-11-19(22)17(3)9-10-18-16(2)7-6-13-20(18,4)5;1-4(2)3;1-2/h9,12,19,21-22H,6-7,10,13-14H2,1-5H3;4H,1-3H3;1-2H3/b15-12-,17-9+;;
InChIKeyCSWXNHDEWLLGJE-BVLGOMQBSA-N
MW390.65 g/mol
LogP6.84
Rot. Bonds4

About (2Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol;ethane;2-methylpropane

(2Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol;ethane;2-methylpropane (PubChem CID 142518824) has the molecular formula C26H46O2 and a molecular weight of 390.65 g/mol. Its IUPAC name is (2Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol;ethane;2-methylpropane.

Molecular Properties

Compound Name(2Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol;ethane;2-methylpropane
PubChem CID142518824
Molecular FormulaC26H46O2
Molecular Weight390.65 g/mol
Exact Mass390.35
IUPAC Name(2Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol;ethane;2-methylpropane
SMILESCC.CC(C)C.CC1=C(C/C=C(\C)C(O)C#C/C(C)=C\CO)C(C)(C)CCC1
InChIInChI=1S/C20H30O2.C4H10.C2H6/c1-15(12-14-21)8-11-19(22)17(3)9-10-18-16(2)7-6-13-20(18,4)5;1-4(2)3;1-2/h9,12,19,21-22H,6-7,10,13-14H2,1-5H3;4H,1-3H3;1-2H3/b15-12-,17-9+;;
InChIKeyCSWXNHDEWLLGJE-BVLGOMQBSA-N
XLogP6.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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9-Hydroxycasbene
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CID 11165093
5,9-Dihydroxycasbene
CID 154824255
Dolabellatrienol
CID 53321983
14-Methyl-4-docosen-1-yn-3-ol
CID 1658
16-Methylicos-4-en-1-yn-3-ol
CID 1659

Frequently Asked Questions

What is the IUPAC name of (2Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol;ethane;2-methylpropane?
The IUPAC name of (2Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol;ethane;2-methylpropane (CID 142518824) is (2Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol;ethane;2-methylpropane.
What is the SMILES notation for (2Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol;ethane;2-methylpropane?
The canonical SMILES for (2Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol;ethane;2-methylpropane is CC.CC(C)C.CC1=C(C/C=C(\C)C(O)C#C/C(C)=C\CO)C(C)(C)CCC1.
What is the InChIKey of (2Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol;ethane;2-methylpropane?
The InChIKey is CSWXNHDEWLLGJE-BVLGOMQBSA-N. The full InChI is InChI=1S/C20H30O2.C4H10.C2H6/c1-15(12-14-21)8-11-19(22)17(3)9-10-18-16(2)7-6-13-20(18,4)5;1-4(2)3;1-2/h9,12,19,21-22H,6-7,10,13-14H2,1-5H3;4H,1-3H3;1-2H3/b15-12-,17-9+;;.
What are the key properties of (2Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol;ethane;2-methylpropane?
(2Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol;ethane;2-methylpropane has a molecular weight of 390.65 g/mol, XLogP of 6.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol;ethane;2-methylpropane is sourced from PubChem (CID 142518824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).