2-[(4S)-4-methylhexoxy]benzoic acid

C14H20O3 — CID 67783867

IUPAC2-[(4S)-4-methylhexoxy]benzoic acid
SMILESCC[C@H](C)CCCOc1ccccc1C(=O)O
InChIInChI=1S/C14H20O3/c1-3-11(2)7-6-10-17-13-9-5-4-8-12(13)14(15)16/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyRIPIEQMRLBWTBL-NSHDSACASA-N
MW236.31 g/mol
LogP3.59
Rot. Bonds7

About 2-[(4S)-4-methylhexoxy]benzoic acid

2-[(4S)-4-methylhexoxy]benzoic acid (PubChem CID 67783867) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[(4S)-4-methylhexoxy]benzoic acid.

Molecular Properties

Compound Name2-[(4S)-4-methylhexoxy]benzoic acid
PubChem CID67783867
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-[(4S)-4-methylhexoxy]benzoic acid
SMILESCC[C@H](C)CCCOc1ccccc1C(=O)O
InChIInChI=1S/C14H20O3/c1-3-11(2)7-6-10-17-13-9-5-4-8-12(13)14(15)16/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyRIPIEQMRLBWTBL-NSHDSACASA-N
XLogP3.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.59
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-(18-methylnonadecoxy)benzoic acid
CID 172718399
2-(8-methylnonoxy)benzoic acid
CID 22075682
2-(2-propan-2-yloxyethoxy)benzoic acid
CID 28604902
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-dodecoxybenzoic acid;nickel
CID 87443191
2-nonoxybenzoic acid;zinc
CID 70396181
2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 43532277
2-(16-chlorohexadecoxy)benzoic acid
CID 56630672
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-(3-hydroxyhexadecoxy)benzoic acid
CID 139706137
2-(3-pentoxypropoxy)benzoic acid
CID 63074508

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-methylhexoxy]benzoic acid?
The IUPAC name of 2-[(4S)-4-methylhexoxy]benzoic acid (CID 67783867) is 2-[(4S)-4-methylhexoxy]benzoic acid.
What is the SMILES notation for 2-[(4S)-4-methylhexoxy]benzoic acid?
The canonical SMILES for 2-[(4S)-4-methylhexoxy]benzoic acid is CC[C@H](C)CCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[(4S)-4-methylhexoxy]benzoic acid?
The InChIKey is RIPIEQMRLBWTBL-NSHDSACASA-N. The full InChI is InChI=1S/C14H20O3/c1-3-11(2)7-6-10-17-13-9-5-4-8-12(13)14(15)16/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,15,16)/t11-/m0/s1.
What are the key properties of 2-[(4S)-4-methylhexoxy]benzoic acid?
2-[(4S)-4-methylhexoxy]benzoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-methylhexoxy]benzoic acid is sourced from PubChem (CID 67783867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).