8-ethyl-3,3a,6,7-tetramethyl-6-(3-methylpent-4-enyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene

C25H44 — CID 90729898

IUPAC8-ethyl-3,3a,6,7-tetramethyl-6-(3-methylpent-4-enyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene
SMILESC=CC(C)CCC1(C)C(C)C(CC)CC2C3CCC(C)C3(C)CCC21
InChIInChI=1S/C25H44/c1-8-17(3)12-14-25(7)19(5)20(9-2)16-21-22-11-10-18(4)24(22,6)15-13-23(21)25/h8,17-23H,1,9-16H2,2-7H3
InChIKeyKGCVRROVCFEXRP-UHFFFAOYSA-N
MW344.63 g/mol
LogP7.74
Rot. Bonds5

About 8-ethyl-3,3a,6,7-tetramethyl-6-(3-methylpent-4-enyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene

8-ethyl-3,3a,6,7-tetramethyl-6-(3-methylpent-4-enyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene (PubChem CID 90729898) has the molecular formula C25H44 and a molecular weight of 344.63 g/mol. Its IUPAC name is 8-ethyl-3,3a,6,7-tetramethyl-6-(3-methylpent-4-enyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene.

Molecular Properties

Compound Name8-ethyl-3,3a,6,7-tetramethyl-6-(3-methylpent-4-enyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene
PubChem CID90729898
Molecular FormulaC25H44
Molecular Weight344.63 g/mol
Exact Mass344.34
IUPAC Name8-ethyl-3,3a,6,7-tetramethyl-6-(3-methylpent-4-enyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene
SMILESC=CC(C)CCC1(C)C(C)C(CC)CC2C3CCC(C)C3(C)CCC21
InChIInChI=1S/C25H44/c1-8-17(3)12-14-25(7)19(5)20(9-2)16-21-22-11-10-18(4)24(22,6)15-13-23(21)25/h8,17-23H,1,9-16H2,2-7H3
InChIKeyKGCVRROVCFEXRP-UHFFFAOYSA-N
XLogP7.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.63
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8-ethyl-3,3a,6,7-tetramethyl-6-(3-methylpent-4-enyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene with MolForge

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Related Compounds

3,4,4,10,13-pentamethyl-17-(6-methyloct-7-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 163870154
7,8,10a-trimethyl-8-(3-methylpentyl)-1,2,3,4,4a,4b,5,6,7,8a,9,10-dodecahydrophenanthrene-1-carbaldehyde
CID 155751221
(2S,3R,5R,8R,10R,13R,17R)-5-ethenyl-2-ethyl-3,13-dimethyl-17-propan-2-yl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 155733294
(3R,5S,6S,10S,13R)-17-[(2R)-butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 138507188
(3S,14S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 144728627
(3S,5S,6R,10S,13R,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118549246
(3S,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130339185
4-(6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 123414536
(6S)-6-ethyl-10,13-dimethyl-17-[(2S)-3,3,4-trimethylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 174064037
(4R)-4-[(6S,10S,13R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 146966944
(2S,4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
CID 134268584
(17S)-10,13-dimethyl-17-(4-methylhex-5-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145061972

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-3,3a,6,7-tetramethyl-6-(3-methylpent-4-enyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene?
The IUPAC name of 8-ethyl-3,3a,6,7-tetramethyl-6-(3-methylpent-4-enyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene (CID 90729898) is 8-ethyl-3,3a,6,7-tetramethyl-6-(3-methylpent-4-enyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene.
What is the SMILES notation for 8-ethyl-3,3a,6,7-tetramethyl-6-(3-methylpent-4-enyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene?
The canonical SMILES for 8-ethyl-3,3a,6,7-tetramethyl-6-(3-methylpent-4-enyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene is C=CC(C)CCC1(C)C(C)C(CC)CC2C3CCC(C)C3(C)CCC21.
What is the InChIKey of 8-ethyl-3,3a,6,7-tetramethyl-6-(3-methylpent-4-enyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene?
The InChIKey is KGCVRROVCFEXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44/c1-8-17(3)12-14-25(7)19(5)20(9-2)16-21-22-11-10-18(4)24(22,6)15-13-23(21)25/h8,17-23H,1,9-16H2,2-7H3.
What are the key properties of 8-ethyl-3,3a,6,7-tetramethyl-6-(3-methylpent-4-enyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene?
8-ethyl-3,3a,6,7-tetramethyl-6-(3-methylpent-4-enyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene has a molecular weight of 344.63 g/mol, XLogP of 7.74, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3,3a,6,7-tetramethyl-6-(3-methylpent-4-enyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene is sourced from PubChem (CID 90729898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).