[(3E,5Z)-7-hydroxyhepta-1,3,5-trien-4-yl] 2,3,3-trimethyl-2-propan-2-ylbutanoate

C17H28O3 — CID 89305063

IUPAC[(3E,5Z)-7-hydroxyhepta-1,3,5-trien-4-yl] 2,3,3-trimethyl-2-propan-2-ylbutanoate
SMILESC=C/C=C(\C=C/CO)OC(=O)C(C)(C(C)C)C(C)(C)C
InChIInChI=1S/C17H28O3/c1-8-10-14(11-9-12-18)20-15(19)17(7,13(2)3)16(4,5)6/h8-11,13,18H,1,12H2,2-7H3/b11-9-,14-10+
InChIKeyDHARFYVQEJBISB-JIYPUEFQSA-N
MW280.41 g/mol
LogP3.86
Rot. Bonds6

About [(3E,5Z)-7-hydroxyhepta-1,3,5-trien-4-yl] 2,3,3-trimethyl-2-propan-2-ylbutanoate

[(3E,5Z)-7-hydroxyhepta-1,3,5-trien-4-yl] 2,3,3-trimethyl-2-propan-2-ylbutanoate (PubChem CID 89305063) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(3E,5Z)-7-hydroxyhepta-1,3,5-trien-4-yl] 2,3,3-trimethyl-2-propan-2-ylbutanoate.

Molecular Properties

Compound Name[(3E,5Z)-7-hydroxyhepta-1,3,5-trien-4-yl] 2,3,3-trimethyl-2-propan-2-ylbutanoate
PubChem CID89305063
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(3E,5Z)-7-hydroxyhepta-1,3,5-trien-4-yl] 2,3,3-trimethyl-2-propan-2-ylbutanoate
SMILESC=C/C=C(\C=C/CO)OC(=O)C(C)(C(C)C)C(C)(C)C
InChIInChI=1S/C17H28O3/c1-8-10-14(11-9-12-18)20-15(19)17(7,13(2)3)16(4,5)6/h8-11,13,18H,1,12H2,2-7H3/b11-9-,14-10+
InChIKeyDHARFYVQEJBISB-JIYPUEFQSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3E,5Z)-7-hydroxyhepta-1,3,5-trien-4-yl] 2,3,3-trimethyl-2-propan-2-ylbutanoate with MolForge

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Related Compounds

(2Z,4E)-4-methoxyhepta-2,4,6-trien-1-ol
CID 89344777
(3-ethyl-3-hydroxyhex-5-enyl) 2,3,3-trimethyl-2-propan-2-ylbutanoate
CID 134285877
(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-1-ol
CID 126727970
(4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate
CID 89207567
1,6-dihydroxyhexa-2,4-dien-3-yl 2-methylbut-2-enoate
CID 57251388
2-prop-2-enylidenebutane-1,3-diol
CID 175263998
[(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate
CID 118422055
(2Z,4E)-4-sulfanylhepta-2,4,6-trien-1-ol
CID 143508047
2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one
CID 13379788
2-[(3E)-hexa-1,3,5-trien-3-yl]oxypropyl propanoate
CID 145115556
2,2,3-trimethyl-3-propan-2-ylheptan-4-one
CID 170848971
bis(3-methylpent-1-en-3-yl) carbonate
CID 174555873

Frequently Asked Questions

What is the IUPAC name of [(3E,5Z)-7-hydroxyhepta-1,3,5-trien-4-yl] 2,3,3-trimethyl-2-propan-2-ylbutanoate?
The IUPAC name of [(3E,5Z)-7-hydroxyhepta-1,3,5-trien-4-yl] 2,3,3-trimethyl-2-propan-2-ylbutanoate (CID 89305063) is [(3E,5Z)-7-hydroxyhepta-1,3,5-trien-4-yl] 2,3,3-trimethyl-2-propan-2-ylbutanoate.
What is the SMILES notation for [(3E,5Z)-7-hydroxyhepta-1,3,5-trien-4-yl] 2,3,3-trimethyl-2-propan-2-ylbutanoate?
The canonical SMILES for [(3E,5Z)-7-hydroxyhepta-1,3,5-trien-4-yl] 2,3,3-trimethyl-2-propan-2-ylbutanoate is C=C/C=C(\C=C/CO)OC(=O)C(C)(C(C)C)C(C)(C)C.
What is the InChIKey of [(3E,5Z)-7-hydroxyhepta-1,3,5-trien-4-yl] 2,3,3-trimethyl-2-propan-2-ylbutanoate?
The InChIKey is DHARFYVQEJBISB-JIYPUEFQSA-N. The full InChI is InChI=1S/C17H28O3/c1-8-10-14(11-9-12-18)20-15(19)17(7,13(2)3)16(4,5)6/h8-11,13,18H,1,12H2,2-7H3/b11-9-,14-10+.
What are the key properties of [(3E,5Z)-7-hydroxyhepta-1,3,5-trien-4-yl] 2,3,3-trimethyl-2-propan-2-ylbutanoate?
[(3E,5Z)-7-hydroxyhepta-1,3,5-trien-4-yl] 2,3,3-trimethyl-2-propan-2-ylbutanoate has a molecular weight of 280.41 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5Z)-7-hydroxyhepta-1,3,5-trien-4-yl] 2,3,3-trimethyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 89305063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).