1-O-(cyclohexylmethyl) 5-O-hepta-1,6-dien-4-yl pentanedioate

C19H30O4 — CID 91707064

IUPAC1-O-(cyclohexylmethyl) 5-O-hepta-1,6-dien-4-yl pentanedioate
SMILESC=CCC(CC=C)OC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C19H30O4/c1-3-9-17(10-4-2)23-19(21)14-8-13-18(20)22-15-16-11-6-5-7-12-16/h3-4,16-17H,1-2,5-15H2
InChIKeyWTAZBHWYDHLABU-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.34
Rot. Bonds11

About 1-O-(cyclohexylmethyl) 5-O-hepta-1,6-dien-4-yl pentanedioate

1-O-(cyclohexylmethyl) 5-O-hepta-1,6-dien-4-yl pentanedioate (PubChem CID 91707064) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 5-O-hepta-1,6-dien-4-yl pentanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 5-O-hepta-1,6-dien-4-yl pentanedioate
PubChem CID91707064
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name1-O-(cyclohexylmethyl) 5-O-hepta-1,6-dien-4-yl pentanedioate
SMILESC=CCC(CC=C)OC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C19H30O4/c1-3-9-17(10-4-2)23-19(21)14-8-13-18(20)22-15-16-11-6-5-7-12-16/h3-4,16-17H,1-2,5-15H2
InChIKeyWTAZBHWYDHLABU-UHFFFAOYSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Glutaric acid, hex-4-en-1-yl cyclohexylmethyl ester
CID 91697782
Glutaric acid, cyclohexylmethyl cis-hex-3-enyl ester
CID 91697789
Glutaric acid, (cyclohex-3-enyl)methyl cyclohexylmethyl ester
CID 91700470
Glutaric acid, (cyclohex-3-enyl)methyl 3-methylbut-2-yl ester
CID 91700472
Glutaric acid, (cyclohex-3-enyl)methyl hept-2-yl ester
CID 91700473
Glutaric acid, (cyclohex-3-enyl)methyl dec-2-yl ester
CID 91700474
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl 2-ethylhexyl ester
CID 91700482
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl cyclohexylmethyl ester
CID 91700483
Glutaric acid, (cyclohex-3-enyl)methyl 2-methylpent-3-yl ester
CID 91700572
Succinic acid, cyclohexylmethyl pent-4-en-2-yl ester
CID 91700838
Succinic acid, cyclohexylmethyl hept-1,6-dien-4-yl ester
CID 91700866
Glutaric acid, cyclohexylmethyl but-3-en-1-yl ester
CID 91705630

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohexylmethyl) 5-O-hepta-1,6-dien-4-yl pentanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 5-O-hepta-1,6-dien-4-yl pentanedioate (CID 91707064) is 1-O-(cyclohexylmethyl) 5-O-hepta-1,6-dien-4-yl pentanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 5-O-hepta-1,6-dien-4-yl pentanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 5-O-hepta-1,6-dien-4-yl pentanedioate is C=CCC(CC=C)OC(=O)CCCC(=O)OCC1CCCCC1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 5-O-hepta-1,6-dien-4-yl pentanedioate?
The InChIKey is WTAZBHWYDHLABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-3-9-17(10-4-2)23-19(21)14-8-13-18(20)22-15-16-11-6-5-7-12-16/h3-4,16-17H,1-2,5-15H2.
What are the key properties of 1-O-(cyclohexylmethyl) 5-O-hepta-1,6-dien-4-yl pentanedioate?
1-O-(cyclohexylmethyl) 5-O-hepta-1,6-dien-4-yl pentanedioate has a molecular weight of 322.45 g/mol, XLogP of 4.34, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohexylmethyl) 5-O-hepta-1,6-dien-4-yl pentanedioate is sourced from PubChem (CID 91707064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).