2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde

C25H44O — CID 142957382

IUPAC2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde
SMILESCCCC1(C)C(CC=O)CCC2C1CCC1(C)C2CCC1C(C)(C)CC
InChIInChI=1S/C25H44O/c1-7-15-24(5)18(14-17-26)9-10-19-20-11-12-22(23(3,4)8-2)25(20,6)16-13-21(19)24/h17-22H,7-16H2,1-6H3
InChIKeyBLXGSFUNVHKSMJ-UHFFFAOYSA-N
MW360.63 g/mol
LogP7.29
Rot. Bonds6

About 2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde

2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde (PubChem CID 142957382) has the molecular formula C25H44O and a molecular weight of 360.63 g/mol. Its IUPAC name is 2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde
PubChem CID142957382
Molecular FormulaC25H44O
Molecular Weight360.63 g/mol
Exact Mass360.34
IUPAC Name2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde
SMILESCCCC1(C)C(CC=O)CCC2C1CCC1(C)C2CCC1C(C)(C)CC
InChIInChI=1S/C25H44O/c1-7-15-24(5)18(14-17-26)9-10-19-20-11-12-22(23(3,4)8-2)25(20,6)16-13-21(19)24/h17-22H,7-16H2,1-6H3
InChIKeyBLXGSFUNVHKSMJ-UHFFFAOYSA-N
XLogP7.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde with MolForge

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Related Compounds

2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane
CID 168883477
3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol
CID 171642535
2-[(3S,8S,10S,13R)-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde
CID 171642726
2-[(5R,8S,13R)-10,13-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde
CID 171643220
(6E,8Z,10Z)-4-[3-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)propyl]-9-methyldodeca-6,8,10-trien-3-one
CID 169258829
3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene
CID 171643080
7a-methyl-1-(2-methylbutan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 69133827
3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene
CID 171642691
2-[(5S,8S,10R,13R)-5-amino-10,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde
CID 171642693
acetylene;2-(3,6-dimethyl-6,9-dipropyl-1,2,3,3a,4,5,5a,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-yl)acetaldehyde;ethane;propane
CID 153350138
(2S)-2-[(8R,9S,10S,13S,14S,17S)-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-hydroxybutanoic acid
CID 154116049
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal;methanol
CID 177226509

Frequently Asked Questions

What is the IUPAC name of 2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde?
The IUPAC name of 2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde (CID 142957382) is 2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde.
What is the SMILES notation for 2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde?
The canonical SMILES for 2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde is CCCC1(C)C(CC=O)CCC2C1CCC1(C)C2CCC1C(C)(C)CC.
What is the InChIKey of 2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde?
The InChIKey is BLXGSFUNVHKSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O/c1-7-15-24(5)18(14-17-26)9-10-19-20-11-12-22(23(3,4)8-2)25(20,6)16-13-21(19)24/h17-22H,7-16H2,1-6H3.
What are the key properties of 2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde?
2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde has a molecular weight of 360.63 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde is sourced from PubChem (CID 142957382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).