cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane

C41H74O2 — CID 134314198

IUPACcis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[C@H]1CCC[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C41H74O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-40-36-35-37-41(40)43-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40-41H,3-10,15-16,21-39H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t40-,41+
InChIKeyGTQWHDVMNUXZLW-YYZPTHPSSA-N
MW599.04 g/mol
LogP13.57
Rot. Bonds32

About cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane

cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane (PubChem CID 134314198) has the molecular formula C41H74O2 and a molecular weight of 599.04 g/mol. Its IUPAC name is cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane.

Molecular Properties

Compound Namecis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane
PubChem CID134314198
Molecular FormulaC41H74O2
Molecular Weight599.04 g/mol
Exact Mass598.57
IUPAC Namecis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[C@H]1CCC[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C41H74O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-40-36-35-37-41(40)43-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40-41H,3-10,15-16,21-39H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t40-,41+
InChIKeyGTQWHDVMNUXZLW-YYZPTHPSSA-N
XLogP13.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.04
LogP ≤ 513.57
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'}

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Related Compounds

(1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane
CID 170018388
(1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine
CID 90138260
(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-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine
CID 67517949
1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine
CID 46220419
(2-hexoxycyclopentyl) formate
CID 57110309
(3R)-1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123409882
1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123370037

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane?
The IUPAC name of cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane (CID 134314198) is cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane.
What is the SMILES notation for cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane?
The canonical SMILES for cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane is CCCCC/C=C\C/C=C\CCCCCCCCO[C@H]1CCC[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane?
The InChIKey is GTQWHDVMNUXZLW-YYZPTHPSSA-N. The full InChI is InChI=1S/C41H74O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-40-36-35-37-41(40)43-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40-41H,3-10,15-16,21-39H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t40-,41+.
What are the key properties of cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane?
cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane has a molecular weight of 599.04 g/mol, XLogP of 13.57, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane is sourced from PubChem (CID 134314198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).