hexyl 2-[(3-methoxyphenyl)methylidene]butanoate

C18H26O3 — CID 174848195

IUPAChexyl 2-[(3-methoxyphenyl)methylidene]butanoate
SMILESCCCCCCOC(=O)C(=Cc1cccc(OC)c1)CC
InChIInChI=1S/C18H26O3/c1-4-6-7-8-12-21-18(19)16(5-2)13-15-10-9-11-17(14-15)20-3/h9-11,13-14H,4-8,12H2,1-3H3
InChIKeyBTJNJQJDKJOZFS-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.61
Rot. Bonds9

About hexyl 2-[(3-methoxyphenyl)methylidene]butanoate

hexyl 2-[(3-methoxyphenyl)methylidene]butanoate (PubChem CID 174848195) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is hexyl 2-[(3-methoxyphenyl)methylidene]butanoate.

Molecular Properties

Compound Namehexyl 2-[(3-methoxyphenyl)methylidene]butanoate
PubChem CID174848195
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Namehexyl 2-[(3-methoxyphenyl)methylidene]butanoate
SMILESCCCCCCOC(=O)C(=Cc1cccc(OC)c1)CC
InChIInChI=1S/C18H26O3/c1-4-6-7-8-12-21-18(19)16(5-2)13-15-10-9-11-17(14-15)20-3/h9-11,13-14H,4-8,12H2,1-3H3
InChIKeyBTJNJQJDKJOZFS-UHFFFAOYSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 67264876
3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 54425724
decyl 2-methoxy-3-phenylprop-2-enoate
CID 164571010
benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 174348004
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
methane;pentyl 3-methoxybenzoate
CID 175424879
(E)-2-methyl-3-(3-tetradecoxyphenyl)prop-2-enoic acid
CID 12636970
zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)
CID 158496796
2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate
CID 162017685
ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate
CID 59590524
hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
3-[2-[(3-bromophenyl)methylidene]butanoyloxy]propanoic acid
CID 175447032

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[(3-methoxyphenyl)methylidene]butanoate?
The IUPAC name of hexyl 2-[(3-methoxyphenyl)methylidene]butanoate (CID 174848195) is hexyl 2-[(3-methoxyphenyl)methylidene]butanoate.
What is the SMILES notation for hexyl 2-[(3-methoxyphenyl)methylidene]butanoate?
The canonical SMILES for hexyl 2-[(3-methoxyphenyl)methylidene]butanoate is CCCCCCOC(=O)C(=Cc1cccc(OC)c1)CC.
What is the InChIKey of hexyl 2-[(3-methoxyphenyl)methylidene]butanoate?
The InChIKey is BTJNJQJDKJOZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-4-6-7-8-12-21-18(19)16(5-2)13-15-10-9-11-17(14-15)20-3/h9-11,13-14H,4-8,12H2,1-3H3.
What are the key properties of hexyl 2-[(3-methoxyphenyl)methylidene]butanoate?
hexyl 2-[(3-methoxyphenyl)methylidene]butanoate has a molecular weight of 290.40 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[(3-methoxyphenyl)methylidene]butanoate is sourced from PubChem (CID 174848195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).