[3-ethyl-3a-methyl-6-(3-methylbut-3-enyl)-7-methylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]phosphane

C22H37P — CID 144867285

IUPAC[3-ethyl-3a-methyl-6-(3-methylbut-3-enyl)-7-methylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]phosphane
SMILESC=C(C)CCC1(P)C(=C)CCC2C1CCC1(C)C(CC)CCC21
InChIInChI=1S/C22H37P/c1-6-17-8-10-19-18-9-7-16(4)22(23,14-11-15(2)3)20(18)12-13-21(17,19)5/h17-20H,2,4,6-14,23H2,1,3,5H3
InChIKeyOCRDVMNAHKAMNL-UHFFFAOYSA-N
MW332.51 g/mol
LogP6.78
Rot. Bonds4

About [3-ethyl-3a-methyl-6-(3-methylbut-3-enyl)-7-methylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]phosphane

[3-ethyl-3a-methyl-6-(3-methylbut-3-enyl)-7-methylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]phosphane (PubChem CID 144867285) has the molecular formula C22H37P and a molecular weight of 332.51 g/mol. Its IUPAC name is [3-ethyl-3a-methyl-6-(3-methylbut-3-enyl)-7-methylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]phosphane.

Molecular Properties

Compound Name[3-ethyl-3a-methyl-6-(3-methylbut-3-enyl)-7-methylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]phosphane
PubChem CID144867285
Molecular FormulaC22H37P
Molecular Weight332.51 g/mol
Exact Mass332.26
IUPAC Name[3-ethyl-3a-methyl-6-(3-methylbut-3-enyl)-7-methylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]phosphane
SMILESC=C(C)CCC1(P)C(=C)CCC2C1CCC1(C)C(CC)CCC21
InChIInChI=1S/C22H37P/c1-6-17-8-10-19-18-9-7-16(4)22(23,14-11-15(2)3)20(18)12-13-21(17,19)5/h17-20H,2,4,6-14,23H2,1,3,5H3
InChIKeyOCRDVMNAHKAMNL-UHFFFAOYSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 162357955
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol
CID 154260576
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 18608023
(3R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 154299677
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22850613
(1S,2R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-9-methylidenepentacyclo[9.7.0.02,8.03,5.012,16]octadec-3(5)-ene
CID 173405008
(8S,9S,10R,13R,14S,17R)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 139607766
(8S,9S,10R,13R,14S,17S)-17-ethyl-5-hydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one
CID 66920684
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine
CID 91395456
(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-2-ol
CID 57274576
(3S,10S,13R,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-ol
CID 11630869
(3R,5S,8S,9R,10S,13R,14R,17R)-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-ol
CID 125027754

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-3a-methyl-6-(3-methylbut-3-enyl)-7-methylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]phosphane?
The IUPAC name of [3-ethyl-3a-methyl-6-(3-methylbut-3-enyl)-7-methylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]phosphane (CID 144867285) is [3-ethyl-3a-methyl-6-(3-methylbut-3-enyl)-7-methylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]phosphane.
What is the SMILES notation for [3-ethyl-3a-methyl-6-(3-methylbut-3-enyl)-7-methylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]phosphane?
The canonical SMILES for [3-ethyl-3a-methyl-6-(3-methylbut-3-enyl)-7-methylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]phosphane is C=C(C)CCC1(P)C(=C)CCC2C1CCC1(C)C(CC)CCC21.
What is the InChIKey of [3-ethyl-3a-methyl-6-(3-methylbut-3-enyl)-7-methylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]phosphane?
The InChIKey is OCRDVMNAHKAMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37P/c1-6-17-8-10-19-18-9-7-16(4)22(23,14-11-15(2)3)20(18)12-13-21(17,19)5/h17-20H,2,4,6-14,23H2,1,3,5H3.
What are the key properties of [3-ethyl-3a-methyl-6-(3-methylbut-3-enyl)-7-methylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]phosphane?
[3-ethyl-3a-methyl-6-(3-methylbut-3-enyl)-7-methylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]phosphane has a molecular weight of 332.51 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-3a-methyl-6-(3-methylbut-3-enyl)-7-methylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]phosphane is sourced from PubChem (CID 144867285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).