(3Z)-7-(2,2-difluoroethyl)-3-ethylidene-3a-methyl-6-propyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;methane

C22H38F2 — CID 144732611

IUPAC(3Z)-7-(2,2-difluoroethyl)-3-ethylidene-3a-methyl-6-propyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;methane
SMILESC.C/C=C1/CCC2C3CCC(CC(F)F)C(CCC)C3CCC12C
InChIInChI=1S/C21H34F2.CH4/c1-4-6-16-14(13-20(22)23)7-9-18-17(16)11-12-21(3)15(5-2)8-10-19(18)21;/h5,14,16-20H,4,6-13H2,1-3H3;1H4/b15-5-;
InChIKeyQPMXETZJSLRDHE-PZTRBQFESA-N
MW340.54 g/mol
LogP7.49
Rot. Bonds4

About (3Z)-7-(2,2-difluoroethyl)-3-ethylidene-3a-methyl-6-propyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;methane

(3Z)-7-(2,2-difluoroethyl)-3-ethylidene-3a-methyl-6-propyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;methane (PubChem CID 144732611) has the molecular formula C22H38F2 and a molecular weight of 340.54 g/mol. Its IUPAC name is (3Z)-7-(2,2-difluoroethyl)-3-ethylidene-3a-methyl-6-propyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;methane.

Molecular Properties

Compound Name(3Z)-7-(2,2-difluoroethyl)-3-ethylidene-3a-methyl-6-propyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;methane
PubChem CID144732611
Molecular FormulaC22H38F2
Molecular Weight340.54 g/mol
Exact Mass340.29
IUPAC Name(3Z)-7-(2,2-difluoroethyl)-3-ethylidene-3a-methyl-6-propyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;methane
SMILESC.C/C=C1/CCC2C3CCC(CC(F)F)C(CCC)C3CCC12C
InChIInChI=1S/C21H34F2.CH4/c1-4-6-16-14(13-20(22)23)7-9-18-17(16)11-12-21(3)15(5-2)8-10-19(18)21;/h5,14,16-20H,4,6-13H2,1-3H3;1H4/b15-5-;
InChIKeyQPMXETZJSLRDHE-PZTRBQFESA-N
XLogP7.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.54
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(17Z)-17-ethylidene-2,3,13-trimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 144966300
(3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 86298012
(3R,10S,13S)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159039763
ethane;(17Z)-17-ethylidene-3,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 142612946
(3S,5R,8R,9R,10S,13S,14S)-3-ethyl-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158406878
(3S,5R,8R,10S,13S,17Z)-17-ethylidene-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 171642582
(3R,5S,8R,9S,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 18653145
(3R,5S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 6912330
(3R,5R,8R,9S,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 68516959
(3R,5R,8R,9R,13S,14S,17Z)-17-ethylidene-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]
CID 144732573
(5S,8R,9R,10S,13S,14R,17Z)-17-ethylidene-3,3-dimethoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 163970947
(5S,8R,9R,10S,13S,14S)-17-ethylidene-3,3-dimethoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 158046176

Frequently Asked Questions

What is the IUPAC name of (3Z)-7-(2,2-difluoroethyl)-3-ethylidene-3a-methyl-6-propyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;methane?
The IUPAC name of (3Z)-7-(2,2-difluoroethyl)-3-ethylidene-3a-methyl-6-propyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;methane (CID 144732611) is (3Z)-7-(2,2-difluoroethyl)-3-ethylidene-3a-methyl-6-propyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;methane.
What is the SMILES notation for (3Z)-7-(2,2-difluoroethyl)-3-ethylidene-3a-methyl-6-propyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;methane?
The canonical SMILES for (3Z)-7-(2,2-difluoroethyl)-3-ethylidene-3a-methyl-6-propyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;methane is C.C/C=C1/CCC2C3CCC(CC(F)F)C(CCC)C3CCC12C.
What is the InChIKey of (3Z)-7-(2,2-difluoroethyl)-3-ethylidene-3a-methyl-6-propyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;methane?
The InChIKey is QPMXETZJSLRDHE-PZTRBQFESA-N. The full InChI is InChI=1S/C21H34F2.CH4/c1-4-6-16-14(13-20(22)23)7-9-18-17(16)11-12-21(3)15(5-2)8-10-19(18)21;/h5,14,16-20H,4,6-13H2,1-3H3;1H4/b15-5-;.
What are the key properties of (3Z)-7-(2,2-difluoroethyl)-3-ethylidene-3a-methyl-6-propyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;methane?
(3Z)-7-(2,2-difluoroethyl)-3-ethylidene-3a-methyl-6-propyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;methane has a molecular weight of 340.54 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7-(2,2-difluoroethyl)-3-ethylidene-3a-methyl-6-propyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;methane is sourced from PubChem (CID 144732611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).