(E,3R)-3-ethenylhept-5-enoic acid

C9H14O2 — CID 124566834

IUPAC(E,3R)-3-ethenylhept-5-enoic acid
SMILESC=C[C@H](C/C=C/C)CC(=O)O
InChIInChI=1S/C9H14O2/c1-3-5-6-8(4-2)7-9(10)11/h3-5,8H,2,6-7H2,1H3,(H,10,11)/b5-3+/t8-/m1/s1
InChIKeyPOWIXBLTTNLFNU-RYEJSQLPSA-N
MW154.21 g/mol
LogP2.23
Rot. Bonds5

About (E,3R)-3-ethenylhept-5-enoic acid

(E,3R)-3-ethenylhept-5-enoic acid (PubChem CID 124566834) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (E,3R)-3-ethenylhept-5-enoic acid.

Molecular Properties

Compound Name(E,3R)-3-ethenylhept-5-enoic acid
PubChem CID124566834
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(E,3R)-3-ethenylhept-5-enoic acid
SMILESC=C[C@H](C/C=C/C)CC(=O)O
InChIInChI=1S/C9H14O2/c1-3-5-6-8(4-2)7-9(10)11/h3-5,8H,2,6-7H2,1H3,(H,10,11)/b5-3+/t8-/m1/s1
InChIKeyPOWIXBLTTNLFNU-RYEJSQLPSA-N
XLogP2.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-ethenylhept-5-enoate
CID 121217082
(3R)-3-(hydroxymethyl)pent-4-enoic acid
CID 55303108
(E)-3-hydroxy-4-methyloct-6-enoic acid
CID 87602853
6-(carboxymethyl)-3-ethenyl-9-hexa-2,4-dienylundecanedioic acid
CID 175464511
(3R)-3-ethenylhexanoic acid
CID 55301979
(3S)-3-hydroxypent-4-enoic acid
CID 12740485
2-(carboxymethyl)but-3-enyl-trimethylazanium
CID 91397214
5-ethenyloct-2-ene
CID 91485843
(3R)-3-hydroxyhex-4-enoic acid
CID 54147030
(E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid
CID 155352131
5-ethylhepta-2,6-dienoic acid
CID 91381848
acetic acid;octa-1,6-dien-3-ol
CID 161210848

Frequently Asked Questions

What is the IUPAC name of (E,3R)-3-ethenylhept-5-enoic acid?
The IUPAC name of (E,3R)-3-ethenylhept-5-enoic acid (CID 124566834) is (E,3R)-3-ethenylhept-5-enoic acid.
What is the SMILES notation for (E,3R)-3-ethenylhept-5-enoic acid?
The canonical SMILES for (E,3R)-3-ethenylhept-5-enoic acid is C=C[C@H](C/C=C/C)CC(=O)O.
What is the InChIKey of (E,3R)-3-ethenylhept-5-enoic acid?
The InChIKey is POWIXBLTTNLFNU-RYEJSQLPSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-5-6-8(4-2)7-9(10)11/h3-5,8H,2,6-7H2,1H3,(H,10,11)/b5-3+/t8-/m1/s1.
What are the key properties of (E,3R)-3-ethenylhept-5-enoic acid?
(E,3R)-3-ethenylhept-5-enoic acid has a molecular weight of 154.21 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-3-ethenylhept-5-enoic acid is sourced from PubChem (CID 124566834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).