ethane;1-ethyl-4-[(Z)-3-ethyl-5-prop-1-en-2-ylhept-5-enyl]-2-methylbenzene;2-methylprop-1-ene

C27H46 — CID 167475125

IUPACethane;1-ethyl-4-[(Z)-3-ethyl-5-prop-1-en-2-ylhept-5-enyl]-2-methylbenzene;2-methylprop-1-ene
SMILESC=C(C)/C(=C\C)CC(CC)CCc1ccc(CC)c(C)c1.C=C(C)C.CC
InChIInChI=1S/C21H32.C4H8.C2H6/c1-7-18(15-21(9-3)16(4)5)10-11-19-12-13-20(8-2)17(6)14-19;1-4(2)3;1-2/h9,12-14,18H,4,7-8,10-11,15H2,1-3,5-6H3;1H2,2-3H3;1-2H3/b21-9-;;
InChIKeyITFCJRPFSNEFBB-IQHBSDDPSA-N
MW370.67 g/mol
LogP9.04
Rot. Bonds8

About ethane;1-ethyl-4-[(Z)-3-ethyl-5-prop-1-en-2-ylhept-5-enyl]-2-methylbenzene;2-methylprop-1-ene

ethane;1-ethyl-4-[(Z)-3-ethyl-5-prop-1-en-2-ylhept-5-enyl]-2-methylbenzene;2-methylprop-1-ene (PubChem CID 167475125) has the molecular formula C27H46 and a molecular weight of 370.67 g/mol. Its IUPAC name is ethane;1-ethyl-4-[(Z)-3-ethyl-5-prop-1-en-2-ylhept-5-enyl]-2-methylbenzene;2-methylprop-1-ene.

Molecular Properties

Compound Nameethane;1-ethyl-4-[(Z)-3-ethyl-5-prop-1-en-2-ylhept-5-enyl]-2-methylbenzene;2-methylprop-1-ene
PubChem CID167475125
Molecular FormulaC27H46
Molecular Weight370.67 g/mol
Exact Mass370.36
IUPAC Nameethane;1-ethyl-4-[(Z)-3-ethyl-5-prop-1-en-2-ylhept-5-enyl]-2-methylbenzene;2-methylprop-1-ene
SMILESC=C(C)/C(=C\C)CC(CC)CCc1ccc(CC)c(C)c1.C=C(C)C.CC
InChIInChI=1S/C21H32.C4H8.C2H6/c1-7-18(15-21(9-3)16(4)5)10-11-19-12-13-20(8-2)17(6)14-19;1-4(2)3;1-2/h9,12-14,18H,4,7-8,10-11,15H2,1-3,5-6H3;1H2,2-3H3;1-2H3/b21-9-;;
InChIKeyITFCJRPFSNEFBB-IQHBSDDPSA-N
XLogP9.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.67
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-4-[(Z)-3-ethyl-5-prop-1-en-2-ylhept-5-enyl]-2-methylbenzene;2-methylprop-1-ene?
The IUPAC name of ethane;1-ethyl-4-[(Z)-3-ethyl-5-prop-1-en-2-ylhept-5-enyl]-2-methylbenzene;2-methylprop-1-ene (CID 167475125) is ethane;1-ethyl-4-[(Z)-3-ethyl-5-prop-1-en-2-ylhept-5-enyl]-2-methylbenzene;2-methylprop-1-ene.
What is the SMILES notation for ethane;1-ethyl-4-[(Z)-3-ethyl-5-prop-1-en-2-ylhept-5-enyl]-2-methylbenzene;2-methylprop-1-ene?
The canonical SMILES for ethane;1-ethyl-4-[(Z)-3-ethyl-5-prop-1-en-2-ylhept-5-enyl]-2-methylbenzene;2-methylprop-1-ene is C=C(C)/C(=C\C)CC(CC)CCc1ccc(CC)c(C)c1.C=C(C)C.CC.
What is the InChIKey of ethane;1-ethyl-4-[(Z)-3-ethyl-5-prop-1-en-2-ylhept-5-enyl]-2-methylbenzene;2-methylprop-1-ene?
The InChIKey is ITFCJRPFSNEFBB-IQHBSDDPSA-N. The full InChI is InChI=1S/C21H32.C4H8.C2H6/c1-7-18(15-21(9-3)16(4)5)10-11-19-12-13-20(8-2)17(6)14-19;1-4(2)3;1-2/h9,12-14,18H,4,7-8,10-11,15H2,1-3,5-6H3;1H2,2-3H3;1-2H3/b21-9-;;.
What are the key properties of ethane;1-ethyl-4-[(Z)-3-ethyl-5-prop-1-en-2-ylhept-5-enyl]-2-methylbenzene;2-methylprop-1-ene?
ethane;1-ethyl-4-[(Z)-3-ethyl-5-prop-1-en-2-ylhept-5-enyl]-2-methylbenzene;2-methylprop-1-ene has a molecular weight of 370.67 g/mol, XLogP of 9.04, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-4-[(Z)-3-ethyl-5-prop-1-en-2-ylhept-5-enyl]-2-methylbenzene;2-methylprop-1-ene is sourced from PubChem (CID 167475125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).