1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)propan-2-one

C22H38O — CID 171642699

IUPAC1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)propan-2-one
SMILESCCCC1C(CC)CCC2C1CCC1(C)C(CC(C)=O)CCC21
InChIInChI=1S/C22H38O/c1-5-7-18-16(6-2)8-10-20-19(18)12-13-22(4)17(14-15(3)23)9-11-21(20)22/h16-21H,5-14H2,1-4H3
InChIKeyQLJDLGDYDKTJFF-UHFFFAOYSA-N
MW318.55 g/mol
LogP6.26
Rot. Bonds5

About 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)propan-2-one

1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)propan-2-one (PubChem CID 171642699) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)propan-2-one
PubChem CID171642699
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)propan-2-one
SMILESCCCC1C(CC)CCC2C1CCC1(C)C(CC(C)=O)CCC21
InChIInChI=1S/C22H38O/c1-5-7-18-16(6-2)8-10-20-19(18)12-13-22(4)17(14-15(3)23)9-11-21(20)22/h16-21H,5-14H2,1-4H3
InChIKeyQLJDLGDYDKTJFF-UHFFFAOYSA-N
XLogP6.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-piperazin-1-ylethanone
CID 144732787
N,N'-diamino-N-[2-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-oxoethyl]methanimidamide
CID 144966353
7-(2-fluoroethyl)-3-(3-methoxypropyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene
CID 171642758
1-[2-[(3S,3aS,6S,7S,9aR)-7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 174293091
1-[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]propan-2-one
CID 171642644
1-[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]propan-2-one;ethane
CID 171642643
7-[(Z)-but-2-en-2-yl]-8-ethyl-7-methyl-3,4-dipropyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene
CID 144732645
2-[(3R,5R,8R,10S,13R,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 146659376
N,N'-diamino-N-[2-[7-(2-fluoroethyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]methanimidamide;ethane;methanol
CID 144966397
(3R,3aS,5aR,6S,7S,9aR,9bS)-3-(1-bromopropan-2-yl)-3a-methyl-7-(3-methylbutyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene
CID 146659406
acetic acid;(3R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 21128473
2-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide
CID 141124643

Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)propan-2-one?
The IUPAC name of 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)propan-2-one (CID 171642699) is 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)propan-2-one.
What is the SMILES notation for 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)propan-2-one?
The canonical SMILES for 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)propan-2-one is CCCC1C(CC)CCC2C1CCC1(C)C(CC(C)=O)CCC21.
What is the InChIKey of 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)propan-2-one?
The InChIKey is QLJDLGDYDKTJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O/c1-5-7-18-16(6-2)8-10-20-19(18)12-13-22(4)17(14-15(3)23)9-11-21(20)22/h16-21H,5-14H2,1-4H3.
What are the key properties of 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)propan-2-one?
1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)propan-2-one has a molecular weight of 318.55 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)propan-2-one is sourced from PubChem (CID 171642699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).