1-[(E,2E)-4-cyclopropyl-7-fluoro-7-methyl-2-[(E)-pent-3-en-2-ylidene]dec-3-enyl]-3-ethyl-3-(2-methylprop-2-enyl)azetidine

C28H46FN — CID 129143138

IUPAC1-[(E,2E)-4-cyclopropyl-7-fluoro-7-methyl-2-[(E)-pent-3-en-2-ylidene]dec-3-enyl]-3-ethyl-3-(2-methylprop-2-enyl)azetidine
SMILESC=C(C)CC1(CC)CN(CC(/C=C(\CCC(C)(F)CCC)C2CC2)=C(C)/C=C/C)C1
InChIInChI=1S/C28H46FN/c1-8-11-23(6)26(19-30-20-28(10-3,21-30)18-22(4)5)17-25(24-12-13-24)14-16-27(7,29)15-9-2/h8,11,17,24H,4,9-10,12-16,18-21H2,1-3,5-7H3/b11-8+,25-17+,26-23+
InChIKeyKHMZBYYOJYXOEI-ISQVFAOVSA-N
MW415.68 g/mol
LogP8.20
Rot. Bonds13

About 1-[(E,2E)-4-cyclopropyl-7-fluoro-7-methyl-2-[(E)-pent-3-en-2-ylidene]dec-3-enyl]-3-ethyl-3-(2-methylprop-2-enyl)azetidine

1-[(E,2E)-4-cyclopropyl-7-fluoro-7-methyl-2-[(E)-pent-3-en-2-ylidene]dec-3-enyl]-3-ethyl-3-(2-methylprop-2-enyl)azetidine (PubChem CID 129143138) has the molecular formula C28H46FN and a molecular weight of 415.68 g/mol. Its IUPAC name is 1-[(E,2E)-4-cyclopropyl-7-fluoro-7-methyl-2-[(E)-pent-3-en-2-ylidene]dec-3-enyl]-3-ethyl-3-(2-methylprop-2-enyl)azetidine.

Molecular Properties

Compound Name1-[(E,2E)-4-cyclopropyl-7-fluoro-7-methyl-2-[(E)-pent-3-en-2-ylidene]dec-3-enyl]-3-ethyl-3-(2-methylprop-2-enyl)azetidine
PubChem CID129143138
Molecular FormulaC28H46FN
Molecular Weight415.68 g/mol
Exact Mass415.36
IUPAC Name1-[(E,2E)-4-cyclopropyl-7-fluoro-7-methyl-2-[(E)-pent-3-en-2-ylidene]dec-3-enyl]-3-ethyl-3-(2-methylprop-2-enyl)azetidine
SMILESC=C(C)CC1(CC)CN(CC(/C=C(\CCC(C)(F)CCC)C2CC2)=C(C)/C=C/C)C1
InChIInChI=1S/C28H46FN/c1-8-11-23(6)26(19-30-20-28(10-3,21-30)18-22(4)5)17-25(24-12-13-24)14-16-27(7,29)15-9-2/h8,11,17,24H,4,9-10,12-16,18-21H2,1-3,5-7H3/b11-8+,25-17+,26-23+
InChIKeyKHMZBYYOJYXOEI-ISQVFAOVSA-N
XLogP8.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.68
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-but-1-enyl]-3-cyclopentyl-3-decan-4-yl-4-ethyl-1-(2-fluoroethyl)-2,6-dihydropyridine
CID 166724511
1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoroazetidine
CID 166944966
1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoro-3-methylazetidine
CID 166945024
3-[2-(4-ethenyl-4-propylcyclohexyl)prop-2-enyl]-1-[[(6E)-11-fluoro-6-methyl-4-bicyclo[6.4.1]trideca-2,4,6,8(13),9,11-hexaenyl]methyl]-3-methylazetidine
CID 173688852
(2E)-N-[(E)-hex-2-enyl]-3-methyl-2-[(Z)-prop-1-enyl]-N-[2-[2-(5,7,7-trimethyl-5-propan-2-yloctan-4-yl)cyclopropyl]ethyl]penta-2,4-dien-1-amine
CID 89258108
3-Ethylidene-1,2-dimethyl-1-[2-(2-methyl-3-methylidene-2-prop-1-en-2-ylheptyl)-3-propylcyclopropyl]azetidin-1-ium
CID 123543454
2-Cyclopropyl-4-[5-(3-ethenyl-2-methylcyclobut-2-en-1-yl)-3-methyl-2-methylidenedecyl]-1-methylazetidine
CID 123726874
1-Methyl-1-[1-[4-methyl-3-[4-[(1-methylcycloprop-2-en-1-yl)methyl]heptyl]cyclopent-2-en-1-yl]ethyl]-3-propylazetidin-1-ium
CID 123762752
N-(cyclopropylmethyl)-2-[1-(2-ethyl-4-methylcyclopenta-1,4-dien-1-yl)-3-propylcyclobutyl]-N-methylethanamine
CID 126694320
3-[(8E,11Z)-heptadeca-8,11-dienyl]-3-[(9Z,11E)-heptadeca-9,11-dienyl]-1-methylazetidine
CID 129083785
3-decyl-3-[(9E,11E)-hexadeca-9,11-dienyl]-1-methylazetidine
CID 129083819
3-ethyl-3-(2-methylprop-2-enyl)-1-[(E)-2-[(E)-prop-1-enyl]pent-2-enyl]azetidine
CID 129143303

Frequently Asked Questions

What is the IUPAC name of 1-[(E,2E)-4-cyclopropyl-7-fluoro-7-methyl-2-[(E)-pent-3-en-2-ylidene]dec-3-enyl]-3-ethyl-3-(2-methylprop-2-enyl)azetidine?
The IUPAC name of 1-[(E,2E)-4-cyclopropyl-7-fluoro-7-methyl-2-[(E)-pent-3-en-2-ylidene]dec-3-enyl]-3-ethyl-3-(2-methylprop-2-enyl)azetidine (CID 129143138) is 1-[(E,2E)-4-cyclopropyl-7-fluoro-7-methyl-2-[(E)-pent-3-en-2-ylidene]dec-3-enyl]-3-ethyl-3-(2-methylprop-2-enyl)azetidine.
What is the SMILES notation for 1-[(E,2E)-4-cyclopropyl-7-fluoro-7-methyl-2-[(E)-pent-3-en-2-ylidene]dec-3-enyl]-3-ethyl-3-(2-methylprop-2-enyl)azetidine?
The canonical SMILES for 1-[(E,2E)-4-cyclopropyl-7-fluoro-7-methyl-2-[(E)-pent-3-en-2-ylidene]dec-3-enyl]-3-ethyl-3-(2-methylprop-2-enyl)azetidine is C=C(C)CC1(CC)CN(CC(/C=C(\CCC(C)(F)CCC)C2CC2)=C(C)/C=C/C)C1.
What is the InChIKey of 1-[(E,2E)-4-cyclopropyl-7-fluoro-7-methyl-2-[(E)-pent-3-en-2-ylidene]dec-3-enyl]-3-ethyl-3-(2-methylprop-2-enyl)azetidine?
The InChIKey is KHMZBYYOJYXOEI-ISQVFAOVSA-N. The full InChI is InChI=1S/C28H46FN/c1-8-11-23(6)26(19-30-20-28(10-3,21-30)18-22(4)5)17-25(24-12-13-24)14-16-27(7,29)15-9-2/h8,11,17,24H,4,9-10,12-16,18-21H2,1-3,5-7H3/b11-8+,25-17+,26-23+.
What are the key properties of 1-[(E,2E)-4-cyclopropyl-7-fluoro-7-methyl-2-[(E)-pent-3-en-2-ylidene]dec-3-enyl]-3-ethyl-3-(2-methylprop-2-enyl)azetidine?
1-[(E,2E)-4-cyclopropyl-7-fluoro-7-methyl-2-[(E)-pent-3-en-2-ylidene]dec-3-enyl]-3-ethyl-3-(2-methylprop-2-enyl)azetidine has a molecular weight of 415.68 g/mol, XLogP of 8.20, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,2E)-4-cyclopropyl-7-fluoro-7-methyl-2-[(E)-pent-3-en-2-ylidene]dec-3-enyl]-3-ethyl-3-(2-methylprop-2-enyl)azetidine is sourced from PubChem (CID 129143138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).