(2E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenylidene]butane-1,3-diol

C40H58O4 — CID 5380113

About (2E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenylidene]butane-1,3-diol

(2E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenylidene]butane-1,3-diol (PubChem CID 5380113) has the molecular formula C40H58O4 and a molecular weight of 602.90 g/mol. Its IUPAC name is (2E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenylidene]butane-1,3-diol.

Molecular Properties

• Compound Name: (2E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenylidene]butane-1,3-diol
• PubChem CID: 5380113
• Molecular Formula: C40H58O4
• Molecular Weight: 602.90 g/mol
• Exact Mass: 602.43
• IUPAC Name: (2E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenylidene]butane-1,3-diol
• SMILES: CC1=CC(O)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\CO)C(O)CC1=C(C)CC(O)CC1(C)C
• InChI: InChI=1S/C40H58O4/c1-28(16-12-17-30(3)20-21-36-31(4)22-34(42)25-39(36,6)7)14-10-11-15-29(2)18-13-19-33(27-41)38(44)24-37-32(5)23-35(43)26-40(37,8)9/h10-22,34-36,38,41-44H,23-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+
• InChIKey: ZJGITEGZVFEEGA-LANKSYMZSA-N
• XLogP: 8.57
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.90
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenylidene]butane-1,3-diol?

The IUPAC name of (2E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenylidene]butane-1,3-diol (CID 5380113) is (2E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenylidene]butane-1,3-diol.

What is the SMILES notation for (2E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenylidene]butane-1,3-diol?

The canonical SMILES for (2E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenylidene]butane-1,3-diol is CC1=CC(O)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\CO)C(O)CC1=C(C)CC(O)CC1(C)C.

What is the InChIKey of (2E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenylidene]butane-1,3-diol?

The InChIKey is ZJGITEGZVFEEGA-LANKSYMZSA-N. The full InChI is InChI=1S/C40H58O4/c1-28(16-12-17-30(3)20-21-36-31(4)22-34(42)25-39(36,6)7)14-10-11-15-29(2)18-13-19-33(27-41)38(44)24-37-32(5)23-35(43)26-40(37,8)9/h10-22,34-36,38,41-44H,23-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+.

What are the key properties of (2E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenylidene]butane-1,3-diol?

(2E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenylidene]butane-1,3-diol has a molecular weight of 602.90 g/mol, XLogP of 8.57, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenylidene]butane-1,3-diol is sourced from PubChem (CID 5380113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).