1-[4-[4-[(4-but-3-enylcyclohexyl)oxymethyl]cyclohexyl]cyclohex-2-en-1-yl]-4-methylbenzene

C30H44O — CID 139334513

IUPAC1-[4-[4-[(4-but-3-enylcyclohexyl)oxymethyl]cyclohexyl]cyclohex-2-en-1-yl]-4-methylbenzene
SMILESC=CCCC1CCC(OCC2CCC(C3C=CC(c4ccc(C)cc4)CC3)CC2)CC1
InChIInChI=1S/C30H44O/c1-3-4-5-24-10-20-30(21-11-24)31-22-25-8-14-27(15-9-25)29-18-16-28(17-19-29)26-12-6-23(2)7-13-26/h3,6-7,12-13,16,18,24-25,27-30H,1,4-5,8-11,14-15,17,19-22H2,2H3
InChIKeyVHYWODXYHDMQRW-UHFFFAOYSA-N
MW420.68 g/mol
LogP8.39
Rot. Bonds8

About 1-[4-[4-[(4-but-3-enylcyclohexyl)oxymethyl]cyclohexyl]cyclohex-2-en-1-yl]-4-methylbenzene

1-[4-[4-[(4-but-3-enylcyclohexyl)oxymethyl]cyclohexyl]cyclohex-2-en-1-yl]-4-methylbenzene (PubChem CID 139334513) has the molecular formula C30H44O and a molecular weight of 420.68 g/mol. Its IUPAC name is 1-[4-[4-[(4-but-3-enylcyclohexyl)oxymethyl]cyclohexyl]cyclohex-2-en-1-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[4-[4-[(4-but-3-enylcyclohexyl)oxymethyl]cyclohexyl]cyclohex-2-en-1-yl]-4-methylbenzene
PubChem CID139334513
Molecular FormulaC30H44O
Molecular Weight420.68 g/mol
Exact Mass420.34
IUPAC Name1-[4-[4-[(4-but-3-enylcyclohexyl)oxymethyl]cyclohexyl]cyclohex-2-en-1-yl]-4-methylbenzene
SMILESC=CCCC1CCC(OCC2CCC(C3C=CC(c4ccc(C)cc4)CC3)CC2)CC1
InChIInChI=1S/C30H44O/c1-3-4-5-24-10-20-30(21-11-24)31-22-25-8-14-27(15-9-25)29-18-16-28(17-19-29)26-12-6-23(2)7-13-26/h3,6-7,12-13,16,18,24-25,27-30H,1,4-5,8-11,14-15,17,19-22H2,2H3
InChIKeyVHYWODXYHDMQRW-UHFFFAOYSA-N
XLogP8.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-but-3-enylcyclohexyl)oxymethyl]cyclohexyl]cyclohex-2-en-1-yl]-4-methylbenzene?
The IUPAC name of 1-[4-[4-[(4-but-3-enylcyclohexyl)oxymethyl]cyclohexyl]cyclohex-2-en-1-yl]-4-methylbenzene (CID 139334513) is 1-[4-[4-[(4-but-3-enylcyclohexyl)oxymethyl]cyclohexyl]cyclohex-2-en-1-yl]-4-methylbenzene.
What is the SMILES notation for 1-[4-[4-[(4-but-3-enylcyclohexyl)oxymethyl]cyclohexyl]cyclohex-2-en-1-yl]-4-methylbenzene?
The canonical SMILES for 1-[4-[4-[(4-but-3-enylcyclohexyl)oxymethyl]cyclohexyl]cyclohex-2-en-1-yl]-4-methylbenzene is C=CCCC1CCC(OCC2CCC(C3C=CC(c4ccc(C)cc4)CC3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[(4-but-3-enylcyclohexyl)oxymethyl]cyclohexyl]cyclohex-2-en-1-yl]-4-methylbenzene?
The InChIKey is VHYWODXYHDMQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O/c1-3-4-5-24-10-20-30(21-11-24)31-22-25-8-14-27(15-9-25)29-18-16-28(17-19-29)26-12-6-23(2)7-13-26/h3,6-7,12-13,16,18,24-25,27-30H,1,4-5,8-11,14-15,17,19-22H2,2H3.
What are the key properties of 1-[4-[4-[(4-but-3-enylcyclohexyl)oxymethyl]cyclohexyl]cyclohex-2-en-1-yl]-4-methylbenzene?
1-[4-[4-[(4-but-3-enylcyclohexyl)oxymethyl]cyclohexyl]cyclohex-2-en-1-yl]-4-methylbenzene has a molecular weight of 420.68 g/mol, XLogP of 8.39, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-but-3-enylcyclohexyl)oxymethyl]cyclohexyl]cyclohex-2-en-1-yl]-4-methylbenzene is sourced from PubChem (CID 139334513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).