(2-heptyl-3-methylphenyl) but-2-enoate

C18H26O2 — CID 70473579

IUPAC(2-heptyl-3-methylphenyl) but-2-enoate
SMILESCC=CC(=O)Oc1cccc(C)c1CCCCCCC
InChIInChI=1S/C18H26O2/c1-4-6-7-8-9-13-16-15(3)12-10-14-17(16)20-18(19)11-5-2/h5,10-12,14H,4,6-9,13H2,1-3H3
InChIKeyCSSDVVHRZYFWKE-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.99
Rot. Bonds8

About (2-heptyl-3-methylphenyl) but-2-enoate

(2-heptyl-3-methylphenyl) but-2-enoate (PubChem CID 70473579) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (2-heptyl-3-methylphenyl) but-2-enoate.

Molecular Properties

Compound Name(2-heptyl-3-methylphenyl) but-2-enoate
PubChem CID70473579
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(2-heptyl-3-methylphenyl) but-2-enoate
SMILESCC=CC(=O)Oc1cccc(C)c1CCCCCCC
InChIInChI=1S/C18H26O2/c1-4-6-7-8-9-13-16-15(3)12-10-14-17(16)20-18(19)11-5-2/h5,10-12,14H,4,6-9,13H2,1-3H3
InChIKeyCSSDVVHRZYFWKE-UHFFFAOYSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-2-octylphenyl) hydrogen carbonate
CID 67179564
(3-hydroxy-2-pentylphenyl) acetate
CID 69325371
2-hexyl-3-methylphenol
CID 28322
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
2-butyl-1-(2-butyl-3-methylphenoxy)-3-methylbenzene
CID 175265756
[2-[(Z)-3-oxonon-1-enyl]phenyl] (Z)-but-2-enoate
CID 92529134
bis(2,3-dihexylphenyl) carbonate
CID 67179233
4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725252
[3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate
CID 67181301
triphenylen-1-yl undec-2-enoate
CID 155683370
(2-hexadecylphenyl) prop-2-enoate
CID 141143244

Frequently Asked Questions

What is the IUPAC name of (2-heptyl-3-methylphenyl) but-2-enoate?
The IUPAC name of (2-heptyl-3-methylphenyl) but-2-enoate (CID 70473579) is (2-heptyl-3-methylphenyl) but-2-enoate.
What is the SMILES notation for (2-heptyl-3-methylphenyl) but-2-enoate?
The canonical SMILES for (2-heptyl-3-methylphenyl) but-2-enoate is CC=CC(=O)Oc1cccc(C)c1CCCCCCC.
What is the InChIKey of (2-heptyl-3-methylphenyl) but-2-enoate?
The InChIKey is CSSDVVHRZYFWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-4-6-7-8-9-13-16-15(3)12-10-14-17(16)20-18(19)11-5-2/h5,10-12,14H,4,6-9,13H2,1-3H3.
What are the key properties of (2-heptyl-3-methylphenyl) but-2-enoate?
(2-heptyl-3-methylphenyl) but-2-enoate has a molecular weight of 274.40 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptyl-3-methylphenyl) but-2-enoate is sourced from PubChem (CID 70473579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).