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

C18H28O4 — CID 91700866

IUPAC1-O-(cyclohexylmethyl) 4-O-hepta-1,6-dien-4-yl butanedioate
SMILESC=CCC(CC=C)OC(=O)CCC(=O)OCC1CCCCC1
InChIInChI=1S/C18H28O4/c1-3-8-16(9-4-2)22-18(20)13-12-17(19)21-14-15-10-6-5-7-11-15/h3-4,15-16H,1-2,5-14H2
InChIKeyHRUVINYFRULCNB-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.95
Rot. Bonds10

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

1-O-(cyclohexylmethyl) 4-O-hepta-1,6-dien-4-yl butanedioate (PubChem CID 91700866) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 4-O-hepta-1,6-dien-4-yl butanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 4-O-hepta-1,6-dien-4-yl butanedioate
PubChem CID91700866
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name1-O-(cyclohexylmethyl) 4-O-hepta-1,6-dien-4-yl butanedioate
SMILESC=CCC(CC=C)OC(=O)CCC(=O)OCC1CCCCC1
InChIInChI=1S/C18H28O4/c1-3-8-16(9-4-2)22-18(20)13-12-17(19)21-14-15-10-6-5-7-11-15/h3-4,15-16H,1-2,5-14H2
InChIKeyHRUVINYFRULCNB-UHFFFAOYSA-N
XLogP3.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.95
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

Succinic acid, cyclohexylmethyl but-3-en-1-yl ester
CID 91692605
Succinic acid, 2-ethylhexyl but-3-en-1-yl ester
CID 91692635
Succinic acid, cyclohexylmethyl dec-4-en-1-yl ester
CID 91694413
Succinic acid, cyclohexylmethyl 3-methylbut-3-en-1-yl ester
CID 91694459
Succinic acid, cyclohexylmethyl pent-4-en-1-yl ester
CID 91694538
Succinic acid, 2-ethylhexyl pent-4-en-1-yl ester
CID 91694835
Succinic acid, 3-methylbut-2-yl dec-9-en-1-yl ester
CID 91695805
Succinic acid, cyclohexylmethyl cis-hex-3-en-1-yl ester
CID 91697781
Succinic acid, cyclohexylmethyl trans-hex-3-en-1-yl ester
CID 91697919
Succinic acid, cyclohexylmethyl pent-4-en-2-yl ester
CID 91700838
Succinic acid, cyclohexylmethyl dec-9-en-1-yl ester
CID 91700854
Succinic acid, cyclohexylmethyl tetradec-3-en-1-yl ester
CID 91700864

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohexylmethyl) 4-O-hepta-1,6-dien-4-yl butanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 4-O-hepta-1,6-dien-4-yl butanedioate (CID 91700866) is 1-O-(cyclohexylmethyl) 4-O-hepta-1,6-dien-4-yl butanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 4-O-hepta-1,6-dien-4-yl butanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 4-O-hepta-1,6-dien-4-yl butanedioate is C=CCC(CC=C)OC(=O)CCC(=O)OCC1CCCCC1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 4-O-hepta-1,6-dien-4-yl butanedioate?
The InChIKey is HRUVINYFRULCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-3-8-16(9-4-2)22-18(20)13-12-17(19)21-14-15-10-6-5-7-11-15/h3-4,15-16H,1-2,5-14H2.
What are the key properties of 1-O-(cyclohexylmethyl) 4-O-hepta-1,6-dien-4-yl butanedioate?
1-O-(cyclohexylmethyl) 4-O-hepta-1,6-dien-4-yl butanedioate has a molecular weight of 308.42 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohexylmethyl) 4-O-hepta-1,6-dien-4-yl butanedioate is sourced from PubChem (CID 91700866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).