[(2R)-hept-6-en-2-yl] (2E,4R,5S)-4,5-diacetyloxyhepta-2,6-dienoate

C18H26O6 — CID 56600286

IUPAC[(2R)-hept-6-en-2-yl] (2E,4R,5S)-4,5-diacetyloxyhepta-2,6-dienoate
SMILESC=CCCC[C@@H](C)OC(=O)/C=C/[C@@H](OC(C)=O)[C@H](C=C)OC(C)=O
InChIInChI=1S/C18H26O6/c1-6-8-9-10-13(3)22-18(21)12-11-17(24-15(5)20)16(7-2)23-14(4)19/h6-7,11-13,16-17H,1-2,8-10H2,3-5H3/b12-11+/t13-,16+,17-/m1/s1
InChIKeyCSHQBWULJWKVJI-KXVPETKVSA-N
MW338.40 g/mol
LogP2.88
Rot. Bonds11

About [(2R)-hept-6-en-2-yl] (2E,4R,5S)-4,5-diacetyloxyhepta-2,6-dienoate

[(2R)-hept-6-en-2-yl] (2E,4R,5S)-4,5-diacetyloxyhepta-2,6-dienoate (PubChem CID 56600286) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is [(2R)-hept-6-en-2-yl] (2E,4R,5S)-4,5-diacetyloxyhepta-2,6-dienoate.

Molecular Properties

Compound Name[(2R)-hept-6-en-2-yl] (2E,4R,5S)-4,5-diacetyloxyhepta-2,6-dienoate
PubChem CID56600286
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name[(2R)-hept-6-en-2-yl] (2E,4R,5S)-4,5-diacetyloxyhepta-2,6-dienoate
SMILESC=CCCC[C@@H](C)OC(=O)/C=C/[C@@H](OC(C)=O)[C@H](C=C)OC(C)=O
InChIInChI=1S/C18H26O6/c1-6-8-9-10-13(3)22-18(21)12-11-17(24-15(5)20)16(7-2)23-14(4)19/h6-7,11-13,16-17H,1-2,8-10H2,3-5H3/b12-11+/t13-,16+,17-/m1/s1
InChIKeyCSHQBWULJWKVJI-KXVPETKVSA-N
XLogP2.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-acetyloxyhex-5-enyl acetate
CID 15000176
hexan-2-yl 3-hydroxyprop-2-enoate
CID 173374919
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
oct-7-en-2-yl 2-hydroxyacetate
CID 87314552
5-acetyloxydeca-3,9-dienyl acetate
CID 88786521
nonacosa-1,28-dien-15-yl acetate
CID 101064980
sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride
CID 174987256
hexan-2-yl acetate;methane
CID 159910641
3-oxo-3-undec-10-en-2-yloxypropanoic acid
CID 54309534
4-hydroxypent-1-en-3-yl acetate
CID 130149697
pentacosan-2-yl acetate
CID 173416941

Frequently Asked Questions

What is the IUPAC name of [(2R)-hept-6-en-2-yl] (2E,4R,5S)-4,5-diacetyloxyhepta-2,6-dienoate?
The IUPAC name of [(2R)-hept-6-en-2-yl] (2E,4R,5S)-4,5-diacetyloxyhepta-2,6-dienoate (CID 56600286) is [(2R)-hept-6-en-2-yl] (2E,4R,5S)-4,5-diacetyloxyhepta-2,6-dienoate.
What is the SMILES notation for [(2R)-hept-6-en-2-yl] (2E,4R,5S)-4,5-diacetyloxyhepta-2,6-dienoate?
The canonical SMILES for [(2R)-hept-6-en-2-yl] (2E,4R,5S)-4,5-diacetyloxyhepta-2,6-dienoate is C=CCCC[C@@H](C)OC(=O)/C=C/[C@@H](OC(C)=O)[C@H](C=C)OC(C)=O.
What is the InChIKey of [(2R)-hept-6-en-2-yl] (2E,4R,5S)-4,5-diacetyloxyhepta-2,6-dienoate?
The InChIKey is CSHQBWULJWKVJI-KXVPETKVSA-N. The full InChI is InChI=1S/C18H26O6/c1-6-8-9-10-13(3)22-18(21)12-11-17(24-15(5)20)16(7-2)23-14(4)19/h6-7,11-13,16-17H,1-2,8-10H2,3-5H3/b12-11+/t13-,16+,17-/m1/s1.
What are the key properties of [(2R)-hept-6-en-2-yl] (2E,4R,5S)-4,5-diacetyloxyhepta-2,6-dienoate?
[(2R)-hept-6-en-2-yl] (2E,4R,5S)-4,5-diacetyloxyhepta-2,6-dienoate has a molecular weight of 338.40 g/mol, XLogP of 2.88, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-hept-6-en-2-yl] (2E,4R,5S)-4,5-diacetyloxyhepta-2,6-dienoate is sourced from PubChem (CID 56600286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).