1-butyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one

C18H30O — CID 18402405

IUPAC1-butyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one
SMILESCCCCC1=C2CCCCCCCCCC2CC1=O
InChIInChI=1S/C18H30O/c1-2-3-12-17-16-13-10-8-6-4-5-7-9-11-15(16)14-18(17)19/h15H,2-14H2,1H3
InChIKeyJPMJAKVKMYLRBS-UHFFFAOYSA-N
MW262.44 g/mol
LogP5.59
Rot. Bonds3

About 1-butyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one

1-butyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one (PubChem CID 18402405) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 1-butyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one.

Molecular Properties

Compound Name1-butyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one
PubChem CID18402405
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name1-butyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one
SMILESCCCCC1=C2CCCCCCCCCC2CC1=O
InChIInChI=1S/C18H30O/c1-2-3-12-17-16-13-10-8-6-4-5-7-9-11-15(16)14-18(17)19/h15H,2-14H2,1H3
InChIKeyJPMJAKVKMYLRBS-UHFFFAOYSA-N
XLogP5.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-butyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one with MolForge

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Related Compounds

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3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 102337325
3,6-dibutyl-4-cyclohexylcyclohexa-3,5-diene-1,2-dione
CID 69498466
(4S,5S,6aS)-3-butyl-4,5-dihydroxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 102124555
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CID 43637456
4-(3-oxobutyl)-1,2,3,6,7,7a-hexahydroinden-5-one
CID 163741109
(2R)-2-[(2R)-heptan-2-yl]cycloheptan-1-one
CID 134987764
6-decylcyclododecan-1-one
CID 21490531
2-nonylcyclododecan-1-one
CID 14296722
1-cyclopentyl-3-(pentylamino)pyrrolidine-2,5-dione
CID 43637430
3-methyl-2-pentyl-4-propoxycyclopent-2-en-1-one
CID 13117144
4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one
CID 51136325

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one?
The IUPAC name of 1-butyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one (CID 18402405) is 1-butyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one.
What is the SMILES notation for 1-butyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one?
The canonical SMILES for 1-butyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one is CCCCC1=C2CCCCCCCCCC2CC1=O.
What is the InChIKey of 1-butyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one?
The InChIKey is JPMJAKVKMYLRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-2-3-12-17-16-13-10-8-6-4-5-7-9-11-15(16)14-18(17)19/h15H,2-14H2,1H3.
What are the key properties of 1-butyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one?
1-butyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one has a molecular weight of 262.44 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one is sourced from PubChem (CID 18402405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).