(2Z,6E)-8-[(1R,3R)-3-[(E)-4-carboxy-3-methylbut-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl]-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid

C30H46O4 — CID 10027720

IUPAC(2Z,6E)-8-[(1R,3R)-3-[(E)-4-carboxy-3-methylbut-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl]-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid
SMILESC=C1CC[C@H](C/C=C(\C)CC/C=C(/CCC=C(C)C)C(=O)O)C(C)(C)[C@@H]1CC/C(C)=C/C(=O)O
InChIInChI=1S/C30H46O4/c1-21(2)10-8-12-25(29(33)34)13-9-11-22(3)14-17-26-18-16-24(5)27(30(26,6)7)19-15-23(4)20-28(31)32/h10,13-14,20,26-27H,5,8-9,11-12,15-19H2,1-4,6-7H3,(H,31,32)(H,33,34)/b22-14+,23-20+,25-13-/t26-,27+/m0/s1
InChIKeyNMZFMIKOZHNSQU-WJSXGGOWSA-N
MW470.69 g/mol
LogP8.28
Rot. Bonds13

About (2Z,6E)-8-[(1R,3R)-3-[(E)-4-carboxy-3-methylbut-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl]-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid

(2Z,6E)-8-[(1R,3R)-3-[(E)-4-carboxy-3-methylbut-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl]-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid (PubChem CID 10027720) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (2Z,6E)-8-[(1R,3R)-3-[(E)-4-carboxy-3-methylbut-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl]-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid.

Molecular Properties

Compound Name(2Z,6E)-8-[(1R,3R)-3-[(E)-4-carboxy-3-methylbut-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl]-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid
PubChem CID10027720
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(2Z,6E)-8-[(1R,3R)-3-[(E)-4-carboxy-3-methylbut-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl]-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid
SMILESC=C1CC[C@H](C/C=C(\C)CC/C=C(/CCC=C(C)C)C(=O)O)C(C)(C)[C@@H]1CC/C(C)=C/C(=O)O
InChIInChI=1S/C30H46O4/c1-21(2)10-8-12-25(29(33)34)13-9-11-22(3)14-17-26-18-16-24(5)27(30(26,6)7)19-15-23(4)20-28(31)32/h10,13-14,20,26-27H,5,8-9,11-12,15-19H2,1-4,6-7H3,(H,31,32)(H,33,34)/b22-14+,23-20+,25-13-/t26-,27+/m0/s1
InChIKeyNMZFMIKOZHNSQU-WJSXGGOWSA-N
XLogP8.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z,6E)-8-[(1R,3R)-3-[(E)-4-carboxy-3-methylbut-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl]-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-8-[(1R,3R)-3-[(E)-4-carboxy-3-methylbut-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl]-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid?
The IUPAC name of (2Z,6E)-8-[(1R,3R)-3-[(E)-4-carboxy-3-methylbut-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl]-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid (CID 10027720) is (2Z,6E)-8-[(1R,3R)-3-[(E)-4-carboxy-3-methylbut-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl]-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid.
What is the SMILES notation for (2Z,6E)-8-[(1R,3R)-3-[(E)-4-carboxy-3-methylbut-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl]-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid?
The canonical SMILES for (2Z,6E)-8-[(1R,3R)-3-[(E)-4-carboxy-3-methylbut-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl]-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid is C=C1CC[C@H](C/C=C(\C)CC/C=C(/CCC=C(C)C)C(=O)O)C(C)(C)[C@@H]1CC/C(C)=C/C(=O)O.
What is the InChIKey of (2Z,6E)-8-[(1R,3R)-3-[(E)-4-carboxy-3-methylbut-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl]-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid?
The InChIKey is NMZFMIKOZHNSQU-WJSXGGOWSA-N. The full InChI is InChI=1S/C30H46O4/c1-21(2)10-8-12-25(29(33)34)13-9-11-22(3)14-17-26-18-16-24(5)27(30(26,6)7)19-15-23(4)20-28(31)32/h10,13-14,20,26-27H,5,8-9,11-12,15-19H2,1-4,6-7H3,(H,31,32)(H,33,34)/b22-14+,23-20+,25-13-/t26-,27+/m0/s1.
What are the key properties of (2Z,6E)-8-[(1R,3R)-3-[(E)-4-carboxy-3-methylbut-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl]-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid?
(2Z,6E)-8-[(1R,3R)-3-[(E)-4-carboxy-3-methylbut-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl]-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid has a molecular weight of 470.69 g/mol, XLogP of 8.28, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-8-[(1R,3R)-3-[(E)-4-carboxy-3-methylbut-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl]-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid is sourced from PubChem (CID 10027720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).