4-O-hepta-1,6-dien-4-yl 1-O-(2-methylpentan-3-yl) butanedioate

C17H28O4 — CID 91698692

IUPAC4-O-hepta-1,6-dien-4-yl 1-O-(2-methylpentan-3-yl) butanedioate
SMILESC=CCC(CC=C)OC(=O)CCC(=O)OC(CC)C(C)C
InChIInChI=1S/C17H28O4/c1-6-9-14(10-7-2)20-16(18)11-12-17(19)21-15(8-3)13(4)5/h6-7,13-15H,1-2,8-12H2,3-5H3
InChIKeyBTCMHWDKOYUBSN-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.81
Rot. Bonds11

About 4-O-hepta-1,6-dien-4-yl 1-O-(2-methylpentan-3-yl) butanedioate

4-O-hepta-1,6-dien-4-yl 1-O-(2-methylpentan-3-yl) butanedioate (PubChem CID 91698692) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-O-hepta-1,6-dien-4-yl 1-O-(2-methylpentan-3-yl) butanedioate.

Molecular Properties

Compound Name4-O-hepta-1,6-dien-4-yl 1-O-(2-methylpentan-3-yl) butanedioate
PubChem CID91698692
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name4-O-hepta-1,6-dien-4-yl 1-O-(2-methylpentan-3-yl) butanedioate
SMILESC=CCC(CC=C)OC(=O)CCC(=O)OC(CC)C(C)C
InChIInChI=1S/C17H28O4/c1-6-9-14(10-7-2)20-16(18)11-12-17(19)21-15(8-3)13(4)5/h6-7,13-15H,1-2,8-12H2,3-5H3
InChIKeyBTCMHWDKOYUBSN-UHFFFAOYSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-hepta-1,6-dien-4-yl 1-O-(2-methylpentan-3-yl) butanedioate with MolForge

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Related Compounds

Succinic acid, 2-ethylhexyl but-3-en-1-yl ester
CID 91692635
Succinic acid, 3-methylbut-2-yl but-3-en-1-yl ester
CID 91692698
Succinic acid, 2-methylpent-3-yl but-3-en-1-yl ester
CID 91692699
Succinic acid, isohexyl pent-4-enyl ester
CID 91694457
Succinic acid, isohexyl non-4-enyl ester
CID 91694533
4-Pentenoic acid, 2-methyl-, 4-methyl-2-pentyl ester
CID 91694715
Succinic acid, 3-methylbut-2-yl 3-methylbut-3-en-1-yl ester
CID 91694814
Succinic acid, 2-methylpent-3-yl pent-4-en-1-yl ester
CID 91694820
Succinic acid, 2-ethylhexyl pent-4-en-1-yl ester
CID 91694835
Succinic acid, 3-methylbut-2-yl pent-4-en-1-yl ester
CID 91694848
Succinic acid, 2-methylpent-3-yl pent-4-en-2-yl ester
CID 91694905
Succinic acid, di(pent-4-en-2-yl) ester
CID 91695037

Frequently Asked Questions

What is the IUPAC name of 4-O-hepta-1,6-dien-4-yl 1-O-(2-methylpentan-3-yl) butanedioate?
The IUPAC name of 4-O-hepta-1,6-dien-4-yl 1-O-(2-methylpentan-3-yl) butanedioate (CID 91698692) is 4-O-hepta-1,6-dien-4-yl 1-O-(2-methylpentan-3-yl) butanedioate.
What is the SMILES notation for 4-O-hepta-1,6-dien-4-yl 1-O-(2-methylpentan-3-yl) butanedioate?
The canonical SMILES for 4-O-hepta-1,6-dien-4-yl 1-O-(2-methylpentan-3-yl) butanedioate is C=CCC(CC=C)OC(=O)CCC(=O)OC(CC)C(C)C.
What is the InChIKey of 4-O-hepta-1,6-dien-4-yl 1-O-(2-methylpentan-3-yl) butanedioate?
The InChIKey is BTCMHWDKOYUBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-6-9-14(10-7-2)20-16(18)11-12-17(19)21-15(8-3)13(4)5/h6-7,13-15H,1-2,8-12H2,3-5H3.
What are the key properties of 4-O-hepta-1,6-dien-4-yl 1-O-(2-methylpentan-3-yl) butanedioate?
4-O-hepta-1,6-dien-4-yl 1-O-(2-methylpentan-3-yl) butanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.81, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-hepta-1,6-dien-4-yl 1-O-(2-methylpentan-3-yl) butanedioate is sourced from PubChem (CID 91698692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).