(1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane

C43H78O2 — CID 170018388

IUPAC(1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[C@H]1CC[C@@H](C)C[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C43H78O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44-42-37-36-41(3)40-43(42)45-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41-43H,4-11,16-17,22-40H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t41-,42+,43-/m1/s1
InChIKeyFLTDYLNVJRNQLK-VJFPZTERSA-N
MW627.09 g/mol
LogP14.20
Rot. Bonds32

About (1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane

(1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane (PubChem CID 170018388) has the molecular formula C43H78O2 and a molecular weight of 627.09 g/mol. Its IUPAC name is (1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane
PubChem CID170018388
Molecular FormulaC43H78O2
Molecular Weight627.09 g/mol
Exact Mass626.60
IUPAC Name(1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[C@H]1CC[C@@H](C)C[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C43H78O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44-42-37-36-41(3)40-43(42)45-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41-43H,4-11,16-17,22-40H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t41-,42+,43-/m1/s1
InChIKeyFLTDYLNVJRNQLK-VJFPZTERSA-N
XLogP14.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.09
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane with MolForge

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Related Compounds

(1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine
CID 90138260
cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane
CID 134314198
(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
CID 86699633
(3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
CID 46220312
(3R)-1-methyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123974764
1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123371949
1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine
CID 46220419
2-heptoxy-4-methylcyclohexan-1-amine
CID 43127507
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
[3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexyl] formate
CID 89239634
1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine
CID 67517949
(3R)-1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123409882

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane?
The IUPAC name of (1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane (CID 170018388) is (1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane.
What is the SMILES notation for (1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane?
The canonical SMILES for (1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane is CCCCC/C=C\C/C=C\CCCCCCCCO[C@H]1CC[C@@H](C)C[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane?
The InChIKey is FLTDYLNVJRNQLK-VJFPZTERSA-N. The full InChI is InChI=1S/C43H78O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44-42-37-36-41(3)40-43(42)45-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41-43H,4-11,16-17,22-40H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t41-,42+,43-/m1/s1.
What are the key properties of (1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane?
(1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane has a molecular weight of 627.09 g/mol, XLogP of 14.20, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane is sourced from PubChem (CID 170018388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).