(7Z,9R)-3a,6,9-trimethyl-3-(2-methylidenebutyl)-7-prop-2-enylidene-6-propyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalene;ethane

C31H54 — CID 143113717

About (7Z,9R)-3a,6,9-trimethyl-3-(2-methylidenebutyl)-7-prop-2-enylidene-6-propyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalene;ethane

(7Z,9R)-3a,6,9-trimethyl-3-(2-methylidenebutyl)-7-prop-2-enylidene-6-propyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalene;ethane (PubChem CID 143113717) has the molecular formula C31H54 and a molecular weight of 426.77 g/mol. Its IUPAC name is (7Z,9R)-3a,6,9-trimethyl-3-(2-methylidenebutyl)-7-prop-2-enylidene-6-propyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalene;ethane.

Molecular Properties

• Compound Name: (7Z,9R)-3a,6,9-trimethyl-3-(2-methylidenebutyl)-7-prop-2-enylidene-6-propyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalene;ethane
• PubChem CID: 143113717
• Molecular Formula: C31H54
• Molecular Weight: 426.77 g/mol
• Exact Mass: 426.42
• IUPAC Name: (7Z,9R)-3a,6,9-trimethyl-3-(2-methylidenebutyl)-7-prop-2-enylidene-6-propyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalene;ethane
• SMILES: C=C/C=C1/C[C@@H](C)C2C(=CCC3(C)C(CC(=C)CC)CCC23)C1(C)CCC.CC.CC
• InChI: InChI=1S/C27H42.2C2H6/c1-8-11-21-18-20(5)25-23-13-12-22(17-19(4)10-3)27(23,7)16-14-24(25)26(21,6)15-9-2;2*1-2/h8,11,14,20,22-23,25H,1,4,9-10,12-13,15-18H2,2-3,5-7H3;2*1-2H3/b21-11-;;/t20-,22?,23?,25?,26?,27?;;/m1../s1
• InChIKey: DXGTYCLNUZFDAQ-SIFHHQFYSA-N
• XLogP: 10.33
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.77
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7Z,9R)-3a,6,9-trimethyl-3-(2-methylidenebutyl)-7-prop-2-enylidene-6-propyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalene;ethane?

The IUPAC name of (7Z,9R)-3a,6,9-trimethyl-3-(2-methylidenebutyl)-7-prop-2-enylidene-6-propyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalene;ethane (CID 143113717) is (7Z,9R)-3a,6,9-trimethyl-3-(2-methylidenebutyl)-7-prop-2-enylidene-6-propyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalene;ethane.

What is the SMILES notation for (7Z,9R)-3a,6,9-trimethyl-3-(2-methylidenebutyl)-7-prop-2-enylidene-6-propyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalene;ethane?

The canonical SMILES for (7Z,9R)-3a,6,9-trimethyl-3-(2-methylidenebutyl)-7-prop-2-enylidene-6-propyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalene;ethane is C=C/C=C1/C[C@@H](C)C2C(=CCC3(C)C(CC(=C)CC)CCC23)C1(C)CCC.CC.CC.

What is the InChIKey of (7Z,9R)-3a,6,9-trimethyl-3-(2-methylidenebutyl)-7-prop-2-enylidene-6-propyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalene;ethane?

The InChIKey is DXGTYCLNUZFDAQ-SIFHHQFYSA-N. The full InChI is InChI=1S/C27H42.2C2H6/c1-8-11-21-18-20(5)25-23-13-12-22(17-19(4)10-3)27(23,7)16-14-24(25)26(21,6)15-9-2;2*1-2/h8,11,14,20,22-23,25H,1,4,9-10,12-13,15-18H2,2-3,5-7H3;2*1-2H3/b21-11-;;/t20-,22?,23?,25?,26?,27?;;/m1../s1.

What are the key properties of (7Z,9R)-3a,6,9-trimethyl-3-(2-methylidenebutyl)-7-prop-2-enylidene-6-propyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalene;ethane?

(7Z,9R)-3a,6,9-trimethyl-3-(2-methylidenebutyl)-7-prop-2-enylidene-6-propyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalene;ethane has a molecular weight of 426.77 g/mol, XLogP of 10.33, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z,9R)-3a,6,9-trimethyl-3-(2-methylidenebutyl)-7-prop-2-enylidene-6-propyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalene;ethane is sourced from PubChem (CID 143113717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).