1-[methyl-[(E)-2-methylidene-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]hept-6-enyl]amino]-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]oct-7-en-2-one

C41H65NO — CID 170060007

IUPAC1-[methyl-[(E)-2-methylidene-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]hept-6-enyl]amino]-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]oct-7-en-2-one
SMILESC=C(CCC/C=C/C1CC=C(CCC=C(C)C)CC1)CN(C)CC(=O)CCCCC(=C)C1CC=C(CCC=C(C)C)CC1
InChIInChI=1S/C41H65NO/c1-33(2)15-13-20-38-25-23-37(24-26-38)19-10-8-9-17-35(5)31-42(7)32-41(43)22-12-11-18-36(6)40-29-27-39(28-30-40)21-14-16-34(3)4/h10,15-16,19,25,27,37,40H,5-6,8-9,11-14,17-18,20-24,26,28-32H2,1-4,7H3/b19-10+
InChIKeyAVIMRCLWXNZKGW-VXLYETTFSA-N
MW587.98 g/mol
LogP11.83
Rot. Bonds21

About 1-[methyl-[(E)-2-methylidene-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]hept-6-enyl]amino]-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]oct-7-en-2-one

1-[methyl-[(E)-2-methylidene-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]hept-6-enyl]amino]-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]oct-7-en-2-one (PubChem CID 170060007) has the molecular formula C41H65NO and a molecular weight of 587.98 g/mol. Its IUPAC name is 1-[methyl-[(E)-2-methylidene-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]hept-6-enyl]amino]-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]oct-7-en-2-one.

Molecular Properties

Compound Name1-[methyl-[(E)-2-methylidene-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]hept-6-enyl]amino]-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]oct-7-en-2-one
PubChem CID170060007
Molecular FormulaC41H65NO
Molecular Weight587.98 g/mol
Exact Mass587.51
IUPAC Name1-[methyl-[(E)-2-methylidene-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]hept-6-enyl]amino]-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]oct-7-en-2-one
SMILESC=C(CCC/C=C/C1CC=C(CCC=C(C)C)CC1)CN(C)CC(=O)CCCCC(=C)C1CC=C(CCC=C(C)C)CC1
InChIInChI=1S/C41H65NO/c1-33(2)15-13-20-38-25-23-37(24-26-38)19-10-8-9-17-35(5)31-42(7)32-41(43)22-12-11-18-36(6)40-29-27-39(28-30-40)21-14-16-34(3)4/h10,15-16,19,25,27,37,40H,5-6,8-9,11-14,17-18,20-24,26,28-32H2,1-4,7H3/b19-10+
InChIKeyAVIMRCLWXNZKGW-VXLYETTFSA-N
XLogP11.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.98
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[methyl-[(E)-2-methylidene-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]hept-6-enyl]amino]-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]oct-7-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[(E)-2-methylidene-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]hept-6-enyl]amino]-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]oct-7-en-2-one?
The IUPAC name of 1-[methyl-[(E)-2-methylidene-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]hept-6-enyl]amino]-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]oct-7-en-2-one (CID 170060007) is 1-[methyl-[(E)-2-methylidene-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]hept-6-enyl]amino]-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]oct-7-en-2-one.
What is the SMILES notation for 1-[methyl-[(E)-2-methylidene-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]hept-6-enyl]amino]-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]oct-7-en-2-one?
The canonical SMILES for 1-[methyl-[(E)-2-methylidene-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]hept-6-enyl]amino]-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]oct-7-en-2-one is C=C(CCC/C=C/C1CC=C(CCC=C(C)C)CC1)CN(C)CC(=O)CCCCC(=C)C1CC=C(CCC=C(C)C)CC1.
What is the InChIKey of 1-[methyl-[(E)-2-methylidene-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]hept-6-enyl]amino]-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]oct-7-en-2-one?
The InChIKey is AVIMRCLWXNZKGW-VXLYETTFSA-N. The full InChI is InChI=1S/C41H65NO/c1-33(2)15-13-20-38-25-23-37(24-26-38)19-10-8-9-17-35(5)31-42(7)32-41(43)22-12-11-18-36(6)40-29-27-39(28-30-40)21-14-16-34(3)4/h10,15-16,19,25,27,37,40H,5-6,8-9,11-14,17-18,20-24,26,28-32H2,1-4,7H3/b19-10+.
What are the key properties of 1-[methyl-[(E)-2-methylidene-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]hept-6-enyl]amino]-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]oct-7-en-2-one?
1-[methyl-[(E)-2-methylidene-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]hept-6-enyl]amino]-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]oct-7-en-2-one has a molecular weight of 587.98 g/mol, XLogP of 11.83, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[(E)-2-methylidene-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]hept-6-enyl]amino]-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]oct-7-en-2-one is sourced from PubChem (CID 170060007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).