(E,3R,6R)-3,6-dihydroxy-10-methylundec-4-enoic acid

C12H22O4 — CID 134857136

IUPAC(E,3R,6R)-3,6-dihydroxy-10-methylundec-4-enoic acid
SMILESCC(C)CCC[C@@H](O)/C=C/[C@H](O)CC(=O)O
InChIInChI=1S/C12H22O4/c1-9(2)4-3-5-10(13)6-7-11(14)8-12(15)16/h6-7,9-11,13-14H,3-5,8H2,1-2H3,(H,15,16)/b7-6+/t10-,11+/m1/s1
InChIKeyKPYKBSLENWGOPW-JNQBIPAQSA-N
MW230.30 g/mol
LogP1.57
Rot. Bonds8

About (E,3R,6R)-3,6-dihydroxy-10-methylundec-4-enoic acid

(E,3R,6R)-3,6-dihydroxy-10-methylundec-4-enoic acid (PubChem CID 134857136) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (E,3R,6R)-3,6-dihydroxy-10-methylundec-4-enoic acid.

Molecular Properties

Compound Name(E,3R,6R)-3,6-dihydroxy-10-methylundec-4-enoic acid
PubChem CID134857136
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(E,3R,6R)-3,6-dihydroxy-10-methylundec-4-enoic acid
SMILESCC(C)CCC[C@@H](O)/C=C/[C@H](O)CC(=O)O
InChIInChI=1S/C12H22O4/c1-9(2)4-3-5-10(13)6-7-11(14)8-12(15)16/h6-7,9-11,13-14H,3-5,8H2,1-2H3,(H,15,16)/b7-6+/t10-,11+/m1/s1
InChIKeyKPYKBSLENWGOPW-JNQBIPAQSA-N
XLogP1.57
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3R,6R)-3,6-dihydroxy-10-methylundec-4-enoic acid?
The IUPAC name of (E,3R,6R)-3,6-dihydroxy-10-methylundec-4-enoic acid (CID 134857136) is (E,3R,6R)-3,6-dihydroxy-10-methylundec-4-enoic acid.
What is the SMILES notation for (E,3R,6R)-3,6-dihydroxy-10-methylundec-4-enoic acid?
The canonical SMILES for (E,3R,6R)-3,6-dihydroxy-10-methylundec-4-enoic acid is CC(C)CCC[C@@H](O)/C=C/[C@H](O)CC(=O)O.
What is the InChIKey of (E,3R,6R)-3,6-dihydroxy-10-methylundec-4-enoic acid?
The InChIKey is KPYKBSLENWGOPW-JNQBIPAQSA-N. The full InChI is InChI=1S/C12H22O4/c1-9(2)4-3-5-10(13)6-7-11(14)8-12(15)16/h6-7,9-11,13-14H,3-5,8H2,1-2H3,(H,15,16)/b7-6+/t10-,11+/m1/s1.
What are the key properties of (E,3R,6R)-3,6-dihydroxy-10-methylundec-4-enoic acid?
(E,3R,6R)-3,6-dihydroxy-10-methylundec-4-enoic acid has a molecular weight of 230.30 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,6R)-3,6-dihydroxy-10-methylundec-4-enoic acid is sourced from PubChem (CID 134857136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).