(2-methylphenyl) 2-methylidenehexanoate

C14H18O2 — CID 139998276

IUPAC(2-methylphenyl) 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)Oc1ccccc1C
InChIInChI=1S/C14H18O2/c1-4-5-8-12(3)14(15)16-13-10-7-6-9-11(13)2/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyJXROWPSTKKQSLB-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.65
Rot. Bonds5

About (2-methylphenyl) 2-methylidenehexanoate

(2-methylphenyl) 2-methylidenehexanoate (PubChem CID 139998276) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (2-methylphenyl) 2-methylidenehexanoate.

Molecular Properties

Compound Name(2-methylphenyl) 2-methylidenehexanoate
PubChem CID139998276
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(2-methylphenyl) 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)Oc1ccccc1C
InChIInChI=1S/C14H18O2/c1-4-5-8-12(3)14(15)16-13-10-7-6-9-11(13)2/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyJXROWPSTKKQSLB-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-O-(2-methylphenyl) 1-O-octadecyl oxalate
CID 6422103
phenyl 2-methylidenenonanoate
CID 102083402
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111
(2-methylphenyl) 2-aminoprop-2-enoate
CID 174884236
(2-butylphenyl) (2-methylphenyl) carbonate
CID 19107215
1-O-decyl 4-O-(2-methylphenyl) butanedioate
CID 91702052
(2-methylphenyl) 2-methanethioylprop-2-enoate
CID 54230018
(2-methylphenyl) (2-octylphenyl) carbonate
CID 67181635
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate
CID 91707193
4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725252
N-methyl-N-[2-(2-methylphenoxy)ethyl]pentanamide
CID 86909739

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 2-methylidenehexanoate?
The IUPAC name of (2-methylphenyl) 2-methylidenehexanoate (CID 139998276) is (2-methylphenyl) 2-methylidenehexanoate.
What is the SMILES notation for (2-methylphenyl) 2-methylidenehexanoate?
The canonical SMILES for (2-methylphenyl) 2-methylidenehexanoate is C=C(CCCC)C(=O)Oc1ccccc1C.
What is the InChIKey of (2-methylphenyl) 2-methylidenehexanoate?
The InChIKey is JXROWPSTKKQSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-5-8-12(3)14(15)16-13-10-7-6-9-11(13)2/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of (2-methylphenyl) 2-methylidenehexanoate?
(2-methylphenyl) 2-methylidenehexanoate has a molecular weight of 218.30 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 2-methylidenehexanoate is sourced from PubChem (CID 139998276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).