hexyl 6-methyl-5-(2-methylidenebutanoyl)-2,3-dihydro-1-benzofuran-2-carboxylate

C21H28O4 — CID 20575189

IUPAChexyl 6-methyl-5-(2-methylidenebutanoyl)-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESC=C(CC)C(=O)c1cc2c(cc1C)OC(C(=O)OCCCCCC)C2
InChIInChI=1S/C21H28O4/c1-5-7-8-9-10-24-21(23)19-13-16-12-17(20(22)14(3)6-2)15(4)11-18(16)25-19/h11-12,19H,3,5-10,13H2,1-2,4H3
InChIKeyLPFBAUPZCSHAHN-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.57
Rot. Bonds9

About hexyl 6-methyl-5-(2-methylidenebutanoyl)-2,3-dihydro-1-benzofuran-2-carboxylate

hexyl 6-methyl-5-(2-methylidenebutanoyl)-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 20575189) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is hexyl 6-methyl-5-(2-methylidenebutanoyl)-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namehexyl 6-methyl-5-(2-methylidenebutanoyl)-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID20575189
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namehexyl 6-methyl-5-(2-methylidenebutanoyl)-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESC=C(CC)C(=O)c1cc2c(cc1C)OC(C(=O)OCCCCCC)C2
InChIInChI=1S/C21H28O4/c1-5-7-8-9-10-24-21(23)19-13-16-12-17(20(22)14(3)6-2)15(4)11-18(16)25-19/h11-12,19H,3,5-10,13H2,1-2,4H3
InChIKeyLPFBAUPZCSHAHN-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

hexyl oxirane-2-carboxylate
CID 57150348
ethyl 5-(2-fluorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 13343691
propyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 65398834
N-(1-aminohexan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 119668837
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326
pentadecyl cyclopropanecarboxylate
CID 560133
decyl 2,3-dihydro-1H-indene-2-carboxylate
CID 122577594
2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl octadec-9-enoate
CID 162871046
2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl octadec-9-enoate
CID 78141741
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
2-methylidene-1-(4-pentoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butan-1-one
CID 139920993

Frequently Asked Questions

What is the IUPAC name of hexyl 6-methyl-5-(2-methylidenebutanoyl)-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of hexyl 6-methyl-5-(2-methylidenebutanoyl)-2,3-dihydro-1-benzofuran-2-carboxylate (CID 20575189) is hexyl 6-methyl-5-(2-methylidenebutanoyl)-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for hexyl 6-methyl-5-(2-methylidenebutanoyl)-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for hexyl 6-methyl-5-(2-methylidenebutanoyl)-2,3-dihydro-1-benzofuran-2-carboxylate is C=C(CC)C(=O)c1cc2c(cc1C)OC(C(=O)OCCCCCC)C2.
What is the InChIKey of hexyl 6-methyl-5-(2-methylidenebutanoyl)-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is LPFBAUPZCSHAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-5-7-8-9-10-24-21(23)19-13-16-12-17(20(22)14(3)6-2)15(4)11-18(16)25-19/h11-12,19H,3,5-10,13H2,1-2,4H3.
What are the key properties of hexyl 6-methyl-5-(2-methylidenebutanoyl)-2,3-dihydro-1-benzofuran-2-carboxylate?
hexyl 6-methyl-5-(2-methylidenebutanoyl)-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 6-methyl-5-(2-methylidenebutanoyl)-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 20575189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).