(2E,7R,8R,11E)-7,8-dihydroxytrideca-2,11-dien-6-one

C13H22O3 — CID 139586989

IUPAC(2E,7R,8R,11E)-7,8-dihydroxytrideca-2,11-dien-6-one
SMILESC/C=C/CCC(=O)[C@H](O)[C@H](O)CC/C=C/C
InChIInChI=1S/C13H22O3/c1-3-5-7-9-11(14)13(16)12(15)10-8-6-4-2/h3-6,11,13-14,16H,7-10H2,1-2H3/b5-3+,6-4+/t11-,13-/m1/s1
InChIKeyGGUQIBLJJDDPJR-ZCLYFDEHSA-N
MW226.32 g/mol
LogP1.99
Rot. Bonds8

About (2E,7R,8R,11E)-7,8-dihydroxytrideca-2,11-dien-6-one

(2E,7R,8R,11E)-7,8-dihydroxytrideca-2,11-dien-6-one (PubChem CID 139586989) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2E,7R,8R,11E)-7,8-dihydroxytrideca-2,11-dien-6-one.

Molecular Properties

Compound Name(2E,7R,8R,11E)-7,8-dihydroxytrideca-2,11-dien-6-one
PubChem CID139586989
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2E,7R,8R,11E)-7,8-dihydroxytrideca-2,11-dien-6-one
SMILESC/C=C/CCC(=O)[C@H](O)[C@H](O)CC/C=C/C
InChIInChI=1S/C13H22O3/c1-3-5-7-9-11(14)13(16)12(15)10-8-6-4-2/h3-6,11,13-14,16H,7-10H2,1-2H3/b5-3+,6-4+/t11-,13-/m1/s1
InChIKeyGGUQIBLJJDDPJR-ZCLYFDEHSA-N
XLogP1.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-oxooct-6-enoic acid
CID 174364933
(E)-7-ethylundec-2-en-6-one
CID 91694770
acetic acid;octa-1,6-dien-3-ol
CID 161210848
(E,2R)-2-methylhept-5-enoic acid
CID 100977914
2-aminohept-5-enoic acid
CID 54178727
tetrakis(pent-3-enyl)phosphanium
CID 154314281
hex-4-enethioic S-acid
CID 91532049
2-methylnon-7-en-4-ol
CID 71320713
2-methyldeca-3,8-dien-5-ol
CID 154211936
(E)-2-methylnon-7-en-4-ol
CID 13244820
(E)-2-methylnon-7-en-3-one
CID 88707157
(2E,9E,16E)-7-bromooctadeca-2,9,16-trien-6-one
CID 71527181

Frequently Asked Questions

What is the IUPAC name of (2E,7R,8R,11E)-7,8-dihydroxytrideca-2,11-dien-6-one?
The IUPAC name of (2E,7R,8R,11E)-7,8-dihydroxytrideca-2,11-dien-6-one (CID 139586989) is (2E,7R,8R,11E)-7,8-dihydroxytrideca-2,11-dien-6-one.
What is the SMILES notation for (2E,7R,8R,11E)-7,8-dihydroxytrideca-2,11-dien-6-one?
The canonical SMILES for (2E,7R,8R,11E)-7,8-dihydroxytrideca-2,11-dien-6-one is C/C=C/CCC(=O)[C@H](O)[C@H](O)CC/C=C/C.
What is the InChIKey of (2E,7R,8R,11E)-7,8-dihydroxytrideca-2,11-dien-6-one?
The InChIKey is GGUQIBLJJDDPJR-ZCLYFDEHSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-5-7-9-11(14)13(16)12(15)10-8-6-4-2/h3-6,11,13-14,16H,7-10H2,1-2H3/b5-3+,6-4+/t11-,13-/m1/s1.
What are the key properties of (2E,7R,8R,11E)-7,8-dihydroxytrideca-2,11-dien-6-one?
(2E,7R,8R,11E)-7,8-dihydroxytrideca-2,11-dien-6-one has a molecular weight of 226.32 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7R,8R,11E)-7,8-dihydroxytrideca-2,11-dien-6-one is sourced from PubChem (CID 139586989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).