(3S,4S)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-3-(4-prop-1-enylcyclohexyl)oxetane

C26H42F2O — CID 91557947

IUPAC(3S,4S)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-3-(4-prop-1-enylcyclohexyl)oxetane
SMILESCC=CC1CCC([C@H]2[C@H](C3CCC(C4CCC(CC)CC4)CC3)OC2(F)F)CC1
InChIInChI=1S/C26H42F2O/c1-3-5-19-8-12-22(13-9-19)24-25(29-26(24,27)28)23-16-14-21(15-17-23)20-10-6-18(4-2)7-11-20/h3,5,18-25H,4,6-17H2,1-2H3/t18?,19?,20?,21?,22?,23?,24-,25-/m0/s1
InChIKeyYHRQPCVUWGRLCM-IWGFZSLYSA-N
MW408.62 g/mol
LogP8.00
Rot. Bonds5

About (3S,4S)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-3-(4-prop-1-enylcyclohexyl)oxetane

(3S,4S)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-3-(4-prop-1-enylcyclohexyl)oxetane (PubChem CID 91557947) has the molecular formula C26H42F2O and a molecular weight of 408.62 g/mol. Its IUPAC name is (3S,4S)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-3-(4-prop-1-enylcyclohexyl)oxetane.

Molecular Properties

Compound Name(3S,4S)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-3-(4-prop-1-enylcyclohexyl)oxetane
PubChem CID91557947
Molecular FormulaC26H42F2O
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name(3S,4S)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-3-(4-prop-1-enylcyclohexyl)oxetane
SMILESCC=CC1CCC([C@H]2[C@H](C3CCC(C4CCC(CC)CC4)CC3)OC2(F)F)CC1
InChIInChI=1S/C26H42F2O/c1-3-5-19-8-12-22(13-9-19)24-25(29-26(24,27)28)23-16-14-21(15-17-23)20-10-6-18(4-2)7-11-20/h3,5,18-25H,4,6-17H2,1-2H3/t18?,19?,20?,21?,22?,23?,24-,25-/m0/s1
InChIKeyYHRQPCVUWGRLCM-IWGFZSLYSA-N
XLogP8.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,4S)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-3-(4-prop-1-enylcyclohexyl)oxetane with MolForge

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Related Compounds

1-ethyl-4-[(E)-prop-1-enyl]cyclohexane
CID 59981886
1-cyclopropyl-4-[[4-[(E)-prop-1-enyl]cyclohexyl]methyl]cyclohexane
CID 158220965
1-[(E)-prop-1-enyl]-4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexane
CID 59431504
1-ethyl-4-[2-(4-ethylcyclohexyl)ethenyl]cyclohexane
CID 140739356
[4-(4-prop-1-enylcyclohexyl)cyclohexyl]methanol
CID 54475864
1-but-1-enyl-4-(4-prop-1-enylcyclohexyl)cyclohexane;methane
CID 158214961
1-(3-fluoropropyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 70907603
1-ethyl-4-[(E)-4-(4-prop-1-enylcyclohexyl)but-1-enyl]cyclohexane
CID 173282061
1-pentyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 20594578
1-ethyl-4-[4-[4-(4-pent-3-enylcyclohexyl)but-1-enyl]cyclohexyl]cyclohexane
CID 54480516
1,4-bis(4-ethylcyclohexyl)cyclohexane
CID 21015051
1-ethyl-4-(4-ethylcyclohexyl)cyclohexane
CID 19850408

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-3-(4-prop-1-enylcyclohexyl)oxetane?
The IUPAC name of (3S,4S)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-3-(4-prop-1-enylcyclohexyl)oxetane (CID 91557947) is (3S,4S)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-3-(4-prop-1-enylcyclohexyl)oxetane.
What is the SMILES notation for (3S,4S)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-3-(4-prop-1-enylcyclohexyl)oxetane?
The canonical SMILES for (3S,4S)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-3-(4-prop-1-enylcyclohexyl)oxetane is CC=CC1CCC([C@H]2[C@H](C3CCC(C4CCC(CC)CC4)CC3)OC2(F)F)CC1.
What is the InChIKey of (3S,4S)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-3-(4-prop-1-enylcyclohexyl)oxetane?
The InChIKey is YHRQPCVUWGRLCM-IWGFZSLYSA-N. The full InChI is InChI=1S/C26H42F2O/c1-3-5-19-8-12-22(13-9-19)24-25(29-26(24,27)28)23-16-14-21(15-17-23)20-10-6-18(4-2)7-11-20/h3,5,18-25H,4,6-17H2,1-2H3/t18?,19?,20?,21?,22?,23?,24-,25-/m0/s1.
What are the key properties of (3S,4S)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-3-(4-prop-1-enylcyclohexyl)oxetane?
(3S,4S)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-3-(4-prop-1-enylcyclohexyl)oxetane has a molecular weight of 408.62 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-3-(4-prop-1-enylcyclohexyl)oxetane is sourced from PubChem (CID 91557947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).