ethane;6-[(6Z,7Z)-3-[(3S,4R)-3-ethyl-3,4-dimethylcyclopentyl]-9-fluoro-8-methyl-6-prop-2-enylidenedeca-1,7-dien-2-yl]-3,4-dihydropyridine;methylcyclopentane

C38H66FN — CID 143683717

IUPACethane;6-[(6Z,7Z)-3-[(3S,4R)-3-ethyl-3,4-dimethylcyclopentyl]-9-fluoro-8-methyl-6-prop-2-enylidenedeca-1,7-dien-2-yl]-3,4-dihydropyridine;methylcyclopentane
SMILESC=C/C=C(\C=C(\C)C(C)F)CCC(C(=C)C1=CCCC=N1)C1C[C@@H](C)[C@@](C)(CC)C1.CC.CC.CC1CCCC1
InChIInChI=1S/C28H42FN.C6H12.2C2H6/c1-8-12-24(17-20(3)23(6)29)14-15-26(22(5)27-13-10-11-16-30-27)25-18-21(4)28(7,9-2)19-25;1-6-4-2-3-5-6;2*1-2/h8,12-13,16-17,21,23,25-26H,1,5,9-11,14-15,18-19H2,2-4,6-7H3;6H,2-5H2,1H3;2*1-2H3/b20-17-,24-12-;;;/t21-,23?,25?,26?,28+;;;/m1.../s1
InChIKeyTYDMOEXFPBCJTN-WYNWVDQVSA-N
MW555.95 g/mol
LogP12.82
Rot. Bonds10

About ethane;6-[(6Z,7Z)-3-[(3S,4R)-3-ethyl-3,4-dimethylcyclopentyl]-9-fluoro-8-methyl-6-prop-2-enylidenedeca-1,7-dien-2-yl]-3,4-dihydropyridine;methylcyclopentane

ethane;6-[(6Z,7Z)-3-[(3S,4R)-3-ethyl-3,4-dimethylcyclopentyl]-9-fluoro-8-methyl-6-prop-2-enylidenedeca-1,7-dien-2-yl]-3,4-dihydropyridine;methylcyclopentane (PubChem CID 143683717) has the molecular formula C38H66FN and a molecular weight of 555.95 g/mol. Its IUPAC name is ethane;6-[(6Z,7Z)-3-[(3S,4R)-3-ethyl-3,4-dimethylcyclopentyl]-9-fluoro-8-methyl-6-prop-2-enylidenedeca-1,7-dien-2-yl]-3,4-dihydropyridine;methylcyclopentane.

Molecular Properties

Compound Nameethane;6-[(6Z,7Z)-3-[(3S,4R)-3-ethyl-3,4-dimethylcyclopentyl]-9-fluoro-8-methyl-6-prop-2-enylidenedeca-1,7-dien-2-yl]-3,4-dihydropyridine;methylcyclopentane
PubChem CID143683717
Molecular FormulaC38H66FN
Molecular Weight555.95 g/mol
Exact Mass555.52
IUPAC Nameethane;6-[(6Z,7Z)-3-[(3S,4R)-3-ethyl-3,4-dimethylcyclopentyl]-9-fluoro-8-methyl-6-prop-2-enylidenedeca-1,7-dien-2-yl]-3,4-dihydropyridine;methylcyclopentane
SMILESC=C/C=C(\C=C(\C)C(C)F)CCC(C(=C)C1=CCCC=N1)C1C[C@@H](C)[C@@](C)(CC)C1.CC.CC.CC1CCCC1
InChIInChI=1S/C28H42FN.C6H12.2C2H6/c1-8-12-24(17-20(3)23(6)29)14-15-26(22(5)27-13-10-11-16-30-27)25-18-21(4)28(7,9-2)19-25;1-6-4-2-3-5-6;2*1-2/h8,12-13,16-17,21,23,25-26H,1,5,9-11,14-15,18-19H2,2-4,6-7H3;6H,2-5H2,1H3;2*1-2H3/b20-17-,24-12-;;;/t21-,23?,25?,26?,28+;;;/m1.../s1
InChIKeyTYDMOEXFPBCJTN-WYNWVDQVSA-N
XLogP12.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.95
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;6-[(6Z,7Z)-3-[(3S,4R)-3-ethyl-3,4-dimethylcyclopentyl]-9-fluoro-8-methyl-6-prop-2-enylidenedeca-1,7-dien-2-yl]-3,4-dihydropyridine;methylcyclopentane with MolForge

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Related Compounds

6-[(6Z,7Z)-3-[(3S,4R)-3-ethyl-3,4-dimethylcyclopentyl]-9-fluoro-8-methyl-6-prop-2-enylidenedeca-1,7-dien-2-yl]-3,4-dihydropyridine
CID 143683718

Frequently Asked Questions

What is the IUPAC name of ethane;6-[(6Z,7Z)-3-[(3S,4R)-3-ethyl-3,4-dimethylcyclopentyl]-9-fluoro-8-methyl-6-prop-2-enylidenedeca-1,7-dien-2-yl]-3,4-dihydropyridine;methylcyclopentane?
The IUPAC name of ethane;6-[(6Z,7Z)-3-[(3S,4R)-3-ethyl-3,4-dimethylcyclopentyl]-9-fluoro-8-methyl-6-prop-2-enylidenedeca-1,7-dien-2-yl]-3,4-dihydropyridine;methylcyclopentane (CID 143683717) is ethane;6-[(6Z,7Z)-3-[(3S,4R)-3-ethyl-3,4-dimethylcyclopentyl]-9-fluoro-8-methyl-6-prop-2-enylidenedeca-1,7-dien-2-yl]-3,4-dihydropyridine;methylcyclopentane.
What is the SMILES notation for ethane;6-[(6Z,7Z)-3-[(3S,4R)-3-ethyl-3,4-dimethylcyclopentyl]-9-fluoro-8-methyl-6-prop-2-enylidenedeca-1,7-dien-2-yl]-3,4-dihydropyridine;methylcyclopentane?
The canonical SMILES for ethane;6-[(6Z,7Z)-3-[(3S,4R)-3-ethyl-3,4-dimethylcyclopentyl]-9-fluoro-8-methyl-6-prop-2-enylidenedeca-1,7-dien-2-yl]-3,4-dihydropyridine;methylcyclopentane is C=C/C=C(\C=C(\C)C(C)F)CCC(C(=C)C1=CCCC=N1)C1C[C@@H](C)[C@@](C)(CC)C1.CC.CC.CC1CCCC1.
What is the InChIKey of ethane;6-[(6Z,7Z)-3-[(3S,4R)-3-ethyl-3,4-dimethylcyclopentyl]-9-fluoro-8-methyl-6-prop-2-enylidenedeca-1,7-dien-2-yl]-3,4-dihydropyridine;methylcyclopentane?
The InChIKey is TYDMOEXFPBCJTN-WYNWVDQVSA-N. The full InChI is InChI=1S/C28H42FN.C6H12.2C2H6/c1-8-12-24(17-20(3)23(6)29)14-15-26(22(5)27-13-10-11-16-30-27)25-18-21(4)28(7,9-2)19-25;1-6-4-2-3-5-6;2*1-2/h8,12-13,16-17,21,23,25-26H,1,5,9-11,14-15,18-19H2,2-4,6-7H3;6H,2-5H2,1H3;2*1-2H3/b20-17-,24-12-;;;/t21-,23?,25?,26?,28+;;;/m1.../s1.
What are the key properties of ethane;6-[(6Z,7Z)-3-[(3S,4R)-3-ethyl-3,4-dimethylcyclopentyl]-9-fluoro-8-methyl-6-prop-2-enylidenedeca-1,7-dien-2-yl]-3,4-dihydropyridine;methylcyclopentane?
ethane;6-[(6Z,7Z)-3-[(3S,4R)-3-ethyl-3,4-dimethylcyclopentyl]-9-fluoro-8-methyl-6-prop-2-enylidenedeca-1,7-dien-2-yl]-3,4-dihydropyridine;methylcyclopentane has a molecular weight of 555.95 g/mol, XLogP of 12.82, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[(6Z,7Z)-3-[(3S,4R)-3-ethyl-3,4-dimethylcyclopentyl]-9-fluoro-8-methyl-6-prop-2-enylidenedeca-1,7-dien-2-yl]-3,4-dihydropyridine;methylcyclopentane is sourced from PubChem (CID 143683717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).