1-[(3E)-4-chloro-5-methylhexa-1,3,5-trien-2-yl]-1-fluoro-4-(4-methylcyclohexyl)cyclohexane

C20H30ClF — CID 143286508

IUPAC1-[(3E)-4-chloro-5-methylhexa-1,3,5-trien-2-yl]-1-fluoro-4-(4-methylcyclohexyl)cyclohexane
SMILESC=C(C)/C(Cl)=C\C(=C)C1(F)CCC(C2CCC(C)CC2)CC1
InChIInChI=1S/C20H30ClF/c1-14(2)19(21)13-16(4)20(22)11-9-18(10-12-20)17-7-5-15(3)6-8-17/h13,15,17-18H,1,4-12H2,2-3H3/b19-13+
InChIKeyRTYWTWVPFPENAG-CPNJWEJPSA-N
MW324.91 g/mol
LogP6.97
Rot. Bonds4

About 1-[(3E)-4-chloro-5-methylhexa-1,3,5-trien-2-yl]-1-fluoro-4-(4-methylcyclohexyl)cyclohexane

1-[(3E)-4-chloro-5-methylhexa-1,3,5-trien-2-yl]-1-fluoro-4-(4-methylcyclohexyl)cyclohexane (PubChem CID 143286508) has the molecular formula C20H30ClF and a molecular weight of 324.91 g/mol. Its IUPAC name is 1-[(3E)-4-chloro-5-methylhexa-1,3,5-trien-2-yl]-1-fluoro-4-(4-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[(3E)-4-chloro-5-methylhexa-1,3,5-trien-2-yl]-1-fluoro-4-(4-methylcyclohexyl)cyclohexane
PubChem CID143286508
Molecular FormulaC20H30ClF
Molecular Weight324.91 g/mol
Exact Mass324.20
IUPAC Name1-[(3E)-4-chloro-5-methylhexa-1,3,5-trien-2-yl]-1-fluoro-4-(4-methylcyclohexyl)cyclohexane
SMILESC=C(C)/C(Cl)=C\C(=C)C1(F)CCC(C2CCC(C)CC2)CC1
InChIInChI=1S/C20H30ClF/c1-14(2)19(21)13-16(4)20(22)11-9-18(10-12-20)17-7-5-15(3)6-8-17/h13,15,17-18H,1,4-12H2,2-3H3/b19-13+
InChIKeyRTYWTWVPFPENAG-CPNJWEJPSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.91
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane
CID 142945518
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane;hydrate
CID 169431622
(2R,7R)-2,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 91751840
1,3-difluoro-2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane
CID 122534276
1-ethyl-4-methylcyclohexane;2-methylprop-1-ene
CID 154678997
(4-methylcyclohexyl)methyl 2-methylprop-2-enoate
CID 22737447
2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexan-1-ol;ethane;prop-1-ene
CID 144922818
1,4-dimethylcyclohexane;methanol
CID 70358527
1,4-dimethylcyclohexane;ethane;sulfane
CID 142040311
1-fluoro-4-(4-fluoro-4-methylcyclohexyl)-1-methylcyclohexane
CID 54567710
1-[(3E,6E)-6-ethenyl-5-ethylidene-2-methylocta-1,3,6-trien-3-yl]-1-fluorocyclopropane
CID 143763324
trans-(2R,4R)-1,2-dimethyl-4-(4-methylcyclohexyl)cyclohexane
CID 59970721

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-4-chloro-5-methylhexa-1,3,5-trien-2-yl]-1-fluoro-4-(4-methylcyclohexyl)cyclohexane?
The IUPAC name of 1-[(3E)-4-chloro-5-methylhexa-1,3,5-trien-2-yl]-1-fluoro-4-(4-methylcyclohexyl)cyclohexane (CID 143286508) is 1-[(3E)-4-chloro-5-methylhexa-1,3,5-trien-2-yl]-1-fluoro-4-(4-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[(3E)-4-chloro-5-methylhexa-1,3,5-trien-2-yl]-1-fluoro-4-(4-methylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[(3E)-4-chloro-5-methylhexa-1,3,5-trien-2-yl]-1-fluoro-4-(4-methylcyclohexyl)cyclohexane is C=C(C)/C(Cl)=C\C(=C)C1(F)CCC(C2CCC(C)CC2)CC1.
What is the InChIKey of 1-[(3E)-4-chloro-5-methylhexa-1,3,5-trien-2-yl]-1-fluoro-4-(4-methylcyclohexyl)cyclohexane?
The InChIKey is RTYWTWVPFPENAG-CPNJWEJPSA-N. The full InChI is InChI=1S/C20H30ClF/c1-14(2)19(21)13-16(4)20(22)11-9-18(10-12-20)17-7-5-15(3)6-8-17/h13,15,17-18H,1,4-12H2,2-3H3/b19-13+.
What are the key properties of 1-[(3E)-4-chloro-5-methylhexa-1,3,5-trien-2-yl]-1-fluoro-4-(4-methylcyclohexyl)cyclohexane?
1-[(3E)-4-chloro-5-methylhexa-1,3,5-trien-2-yl]-1-fluoro-4-(4-methylcyclohexyl)cyclohexane has a molecular weight of 324.91 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-4-chloro-5-methylhexa-1,3,5-trien-2-yl]-1-fluoro-4-(4-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 143286508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).