1-(5-cyclohex-3-en-1-yl-2-ethyl-4-methylpentyl)-2,3,4,6-tetramethyl-5-(2-methylbutoxymethyl)cyclohexane

C30H56O — CID 70312945

IUPAC1-(5-cyclohex-3-en-1-yl-2-ethyl-4-methylpentyl)-2,3,4,6-tetramethyl-5-(2-methylbutoxymethyl)cyclohexane
SMILESCCC(C)COCC1C(C)C(C)C(C)C(CC(CC)CC(C)CC2CC=CCC2)C1C
InChIInChI=1S/C30H56O/c1-9-21(3)19-31-20-30-25(7)23(5)24(6)29(26(30)8)18-27(10-2)16-22(4)17-28-14-12-11-13-15-28/h11-12,21-30H,9-10,13-20H2,1-8H3
InChIKeyLLEFLJPGBHFMCY-UHFFFAOYSA-N
MW432.78 g/mol
LogP9.03
Rot. Bonds12

About 1-(5-cyclohex-3-en-1-yl-2-ethyl-4-methylpentyl)-2,3,4,6-tetramethyl-5-(2-methylbutoxymethyl)cyclohexane

1-(5-cyclohex-3-en-1-yl-2-ethyl-4-methylpentyl)-2,3,4,6-tetramethyl-5-(2-methylbutoxymethyl)cyclohexane (PubChem CID 70312945) has the molecular formula C30H56O and a molecular weight of 432.78 g/mol. Its IUPAC name is 1-(5-cyclohex-3-en-1-yl-2-ethyl-4-methylpentyl)-2,3,4,6-tetramethyl-5-(2-methylbutoxymethyl)cyclohexane.

Molecular Properties

Compound Name1-(5-cyclohex-3-en-1-yl-2-ethyl-4-methylpentyl)-2,3,4,6-tetramethyl-5-(2-methylbutoxymethyl)cyclohexane
PubChem CID70312945
Molecular FormulaC30H56O
Molecular Weight432.78 g/mol
Exact Mass432.43
IUPAC Name1-(5-cyclohex-3-en-1-yl-2-ethyl-4-methylpentyl)-2,3,4,6-tetramethyl-5-(2-methylbutoxymethyl)cyclohexane
SMILESCCC(C)COCC1C(C)C(C)C(C)C(CC(CC)CC(C)CC2CC=CCC2)C1C
InChIInChI=1S/C30H56O/c1-9-21(3)19-31-20-30-25(7)23(5)24(6)29(26(30)8)18-27(10-2)16-22(4)17-28-14-12-11-13-15-28/h11-12,21-30H,9-10,13-20H2,1-8H3
InChIKeyLLEFLJPGBHFMCY-UHFFFAOYSA-N
XLogP9.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.78
LogP ≤ 59.03
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-(5-cyclohex-3-en-1-yl-2-ethyl-4-methylpentyl)-2,3,4,6-tetramethyl-5-(2-methylbutoxymethyl)cyclohexane?
The IUPAC name of 1-(5-cyclohex-3-en-1-yl-2-ethyl-4-methylpentyl)-2,3,4,6-tetramethyl-5-(2-methylbutoxymethyl)cyclohexane (CID 70312945) is 1-(5-cyclohex-3-en-1-yl-2-ethyl-4-methylpentyl)-2,3,4,6-tetramethyl-5-(2-methylbutoxymethyl)cyclohexane.
What is the SMILES notation for 1-(5-cyclohex-3-en-1-yl-2-ethyl-4-methylpentyl)-2,3,4,6-tetramethyl-5-(2-methylbutoxymethyl)cyclohexane?
The canonical SMILES for 1-(5-cyclohex-3-en-1-yl-2-ethyl-4-methylpentyl)-2,3,4,6-tetramethyl-5-(2-methylbutoxymethyl)cyclohexane is CCC(C)COCC1C(C)C(C)C(C)C(CC(CC)CC(C)CC2CC=CCC2)C1C.
What is the InChIKey of 1-(5-cyclohex-3-en-1-yl-2-ethyl-4-methylpentyl)-2,3,4,6-tetramethyl-5-(2-methylbutoxymethyl)cyclohexane?
The InChIKey is LLEFLJPGBHFMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O/c1-9-21(3)19-31-20-30-25(7)23(5)24(6)29(26(30)8)18-27(10-2)16-22(4)17-28-14-12-11-13-15-28/h11-12,21-30H,9-10,13-20H2,1-8H3.
What are the key properties of 1-(5-cyclohex-3-en-1-yl-2-ethyl-4-methylpentyl)-2,3,4,6-tetramethyl-5-(2-methylbutoxymethyl)cyclohexane?
1-(5-cyclohex-3-en-1-yl-2-ethyl-4-methylpentyl)-2,3,4,6-tetramethyl-5-(2-methylbutoxymethyl)cyclohexane has a molecular weight of 432.78 g/mol, XLogP of 9.03, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohex-3-en-1-yl-2-ethyl-4-methylpentyl)-2,3,4,6-tetramethyl-5-(2-methylbutoxymethyl)cyclohexane is sourced from PubChem (CID 70312945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).