(2Z,3R,4S)-2-[(E)-but-2-enylidene]heptane-1,3,4-triol

C11H20O3 — CID 139588206

IUPAC(2Z,3R,4S)-2-[(E)-but-2-enylidene]heptane-1,3,4-triol
SMILESC/C=C/C=C(/CO)[C@@H](O)[C@@H](O)CCC
InChIInChI=1S/C11H20O3/c1-3-5-7-9(8-12)11(14)10(13)6-4-2/h3,5,7,10-14H,4,6,8H2,1-2H3/b5-3+,9-7-/t10-,11+/m0/s1
InChIKeyLHCXNDUUQILQIH-DMABKHLUSA-N
MW200.28 g/mol
LogP1.00
Rot. Bonds6

About (2Z,3R,4S)-2-[(E)-but-2-enylidene]heptane-1,3,4-triol

(2Z,3R,4S)-2-[(E)-but-2-enylidene]heptane-1,3,4-triol (PubChem CID 139588206) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (2Z,3R,4S)-2-[(E)-but-2-enylidene]heptane-1,3,4-triol.

Molecular Properties

Compound Name(2Z,3R,4S)-2-[(E)-but-2-enylidene]heptane-1,3,4-triol
PubChem CID139588206
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(2Z,3R,4S)-2-[(E)-but-2-enylidene]heptane-1,3,4-triol
SMILESC/C=C/C=C(/CO)[C@@H](O)[C@@H](O)CCC
InChIInChI=1S/C11H20O3/c1-3-5-7-9(8-12)11(14)10(13)6-4-2/h3,5,7,10-14H,4,6,8H2,1-2H3/b5-3+,9-7-/t10-,11+/m0/s1
InChIKeyLHCXNDUUQILQIH-DMABKHLUSA-N
XLogP1.00
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-1,2-Dihydro-3-ethylcatechol
CID 441155
cis-1,2-Dihydroxy-1,2,5,6,7,8-hexahydronaphthalene
CID 9548021
6-Methyl-2-methylene-6-octene-1,3,8-triol
CID 131752432
Acremine F
CID 12176070
Pestalotiopsol B
CID 139583527
CID 139588204
CID 139588204
Lentinoid B
CID 146684114
Phomopoxide A
CID 146684221
Phomopoxide B
CID 146684222
Aspergone M
CID 156581220
Aspergone N
CID 156581221
(2E,3S,4S)-2-[(E)-but-2-enylidene]pentane-1,3,4-triol
CID 163046842

Frequently Asked Questions

What is the IUPAC name of (2Z,3R,4S)-2-[(E)-but-2-enylidene]heptane-1,3,4-triol?
The IUPAC name of (2Z,3R,4S)-2-[(E)-but-2-enylidene]heptane-1,3,4-triol (CID 139588206) is (2Z,3R,4S)-2-[(E)-but-2-enylidene]heptane-1,3,4-triol.
What is the SMILES notation for (2Z,3R,4S)-2-[(E)-but-2-enylidene]heptane-1,3,4-triol?
The canonical SMILES for (2Z,3R,4S)-2-[(E)-but-2-enylidene]heptane-1,3,4-triol is C/C=C/C=C(/CO)[C@@H](O)[C@@H](O)CCC.
What is the InChIKey of (2Z,3R,4S)-2-[(E)-but-2-enylidene]heptane-1,3,4-triol?
The InChIKey is LHCXNDUUQILQIH-DMABKHLUSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-5-7-9(8-12)11(14)10(13)6-4-2/h3,5,7,10-14H,4,6,8H2,1-2H3/b5-3+,9-7-/t10-,11+/m0/s1.
What are the key properties of (2Z,3R,4S)-2-[(E)-but-2-enylidene]heptane-1,3,4-triol?
(2Z,3R,4S)-2-[(E)-but-2-enylidene]heptane-1,3,4-triol has a molecular weight of 200.28 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3R,4S)-2-[(E)-but-2-enylidene]heptane-1,3,4-triol is sourced from PubChem (CID 139588206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).