(2S)-2-heptoxypropanoic acid

C10H20O3 — CID 22301798

IUPAC(2S)-2-heptoxypropanoic acid
SMILESCCCCCCCO[C@@H](C)C(=O)O
InChIInChI=1S/C10H20O3/c1-3-4-5-6-7-8-13-9(2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/t9-/m0/s1
InChIKeyKVXWKCZRKDPJTB-VIFPVBQESA-N
MW188.27 g/mol
LogP2.45
Rot. Bonds8

About (2S)-2-heptoxypropanoic acid

(2S)-2-heptoxypropanoic acid (PubChem CID 22301798) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is (2S)-2-heptoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-heptoxypropanoic acid
PubChem CID22301798
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name(2S)-2-heptoxypropanoic acid
SMILESCCCCCCCO[C@@H](C)C(=O)O
InChIInChI=1S/C10H20O3/c1-3-4-5-6-7-8-13-9(2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/t9-/m0/s1
InChIKeyKVXWKCZRKDPJTB-VIFPVBQESA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butoxypropanoic acid;4-(4-hydroxybutoxy)butan-1-ol
CID 87566742
2-(5-bromopentoxy)propanoic acid
CID 54133516
ethyl 2-nonoxypropanoate
CID 88680880
3-pentoxybutan-2-one
CID 43801294
2-pentoxypropanamide
CID 62900296
methyl (2S)-2-hexoxypropanoate
CID 103337819
methyl 2-dodecoxypropanoate
CID 86244254
2-ethoxy-2-undecoxyacetic acid
CID 122610994
2-ethoxy-2-octoxyacetic acid
CID 122612440
(2R)-2-hept-6-enoxypropanoic acid
CID 107005963
tert-butyl 2-heptoxypropanoate
CID 66337184
3-hexoxybutanoic acid
CID 43536148

Frequently Asked Questions

What is the IUPAC name of (2S)-2-heptoxypropanoic acid?
The IUPAC name of (2S)-2-heptoxypropanoic acid (CID 22301798) is (2S)-2-heptoxypropanoic acid.
What is the SMILES notation for (2S)-2-heptoxypropanoic acid?
The canonical SMILES for (2S)-2-heptoxypropanoic acid is CCCCCCCO[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-heptoxypropanoic acid?
The InChIKey is KVXWKCZRKDPJTB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H20O3/c1-3-4-5-6-7-8-13-9(2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/t9-/m0/s1.
What are the key properties of (2S)-2-heptoxypropanoic acid?
(2S)-2-heptoxypropanoic acid has a molecular weight of 188.27 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-heptoxypropanoic acid is sourced from PubChem (CID 22301798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).