(E,9R,10S)-10-acetyloxy-9-methylundec-6-enoic acid

C14H24O4 — CID 90161273

IUPAC(E,9R,10S)-10-acetyloxy-9-methylundec-6-enoic acid
SMILESCC(=O)O[C@@H](C)[C@H](C)C/C=C/CCCCC(=O)O
InChIInChI=1S/C14H24O4/c1-11(12(2)18-13(3)15)9-7-5-4-6-8-10-14(16)17/h5,7,11-12H,4,6,8-10H2,1-3H3,(H,16,17)/b7-5+/t11-,12+/m1/s1
InChIKeyJRQYHGGHYOKCQD-BAEOLTKYSA-N
MW256.34 g/mol
LogP3.17
Rot. Bonds9

About (E,9R,10S)-10-acetyloxy-9-methylundec-6-enoic acid

(E,9R,10S)-10-acetyloxy-9-methylundec-6-enoic acid (PubChem CID 90161273) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (E,9R,10S)-10-acetyloxy-9-methylundec-6-enoic acid.

Molecular Properties

Compound Name(E,9R,10S)-10-acetyloxy-9-methylundec-6-enoic acid
PubChem CID90161273
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(E,9R,10S)-10-acetyloxy-9-methylundec-6-enoic acid
SMILESCC(=O)O[C@@H](C)[C@H](C)C/C=C/CCCCC(=O)O
InChIInChI=1S/C14H24O4/c1-11(12(2)18-13(3)15)9-7-5-4-6-8-10-14(16)17/h5,7,11-12H,4,6,8-10H2,1-3H3,(H,16,17)/b7-5+/t11-,12+/m1/s1
InChIKeyJRQYHGGHYOKCQD-BAEOLTKYSA-N
XLogP3.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-acetyloxy-9-methylundec-6-enoic acid
CID 90786945
3-methylnon-5-en-2-yl acetate
CID 91134624
[9-(dimethylamino)-3-methyl-9-oxonon-5-en-2-yl] acetate
CID 91327925
16,17-di(propan-2-yloxy)octadec-13-enoic acid
CID 150800974
(7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid
CID 168749468
8-methylnon-5-enoic acid
CID 73188771
2,3,4-trimethyldodeca-2,6-dienedioic acid
CID 137346126
(E)-octadec-4-enedioic acid
CID 166071490
(E)-pentadec-4-enedioic acid
CID 156873655
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001

Frequently Asked Questions

What is the IUPAC name of (E,9R,10S)-10-acetyloxy-9-methylundec-6-enoic acid?
The IUPAC name of (E,9R,10S)-10-acetyloxy-9-methylundec-6-enoic acid (CID 90161273) is (E,9R,10S)-10-acetyloxy-9-methylundec-6-enoic acid.
What is the SMILES notation for (E,9R,10S)-10-acetyloxy-9-methylundec-6-enoic acid?
The canonical SMILES for (E,9R,10S)-10-acetyloxy-9-methylundec-6-enoic acid is CC(=O)O[C@@H](C)[C@H](C)C/C=C/CCCCC(=O)O.
What is the InChIKey of (E,9R,10S)-10-acetyloxy-9-methylundec-6-enoic acid?
The InChIKey is JRQYHGGHYOKCQD-BAEOLTKYSA-N. The full InChI is InChI=1S/C14H24O4/c1-11(12(2)18-13(3)15)9-7-5-4-6-8-10-14(16)17/h5,7,11-12H,4,6,8-10H2,1-3H3,(H,16,17)/b7-5+/t11-,12+/m1/s1.
What are the key properties of (E,9R,10S)-10-acetyloxy-9-methylundec-6-enoic acid?
(E,9R,10S)-10-acetyloxy-9-methylundec-6-enoic acid has a molecular weight of 256.34 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,9R,10S)-10-acetyloxy-9-methylundec-6-enoic acid is sourced from PubChem (CID 90161273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).