methyl 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-7-yl)oct-1-enyl]benzoate

C27H34O3 — CID 69214967

IUPACmethyl 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-7-yl)oct-1-enyl]benzoate
SMILESCCCCCC(/C=C/c1ccc(C(=O)OC)cc1)c1ccc2c(c1)OCCC2(C)C
InChIInChI=1S/C27H34O3/c1-5-6-7-8-21(12-9-20-10-13-22(14-11-20)26(28)29-4)23-15-16-24-25(19-23)30-18-17-27(24,2)3/h9-16,19,21H,5-8,17-18H2,1-4H3/b12-9+
InChIKeyIOTHMEIBWTYYTC-FMIVXFBMSA-N
MW406.57 g/mol
LogP6.91
Rot. Bonds8

About methyl 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-7-yl)oct-1-enyl]benzoate

methyl 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-7-yl)oct-1-enyl]benzoate (PubChem CID 69214967) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is methyl 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-7-yl)oct-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-7-yl)oct-1-enyl]benzoate
PubChem CID69214967
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Namemethyl 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-7-yl)oct-1-enyl]benzoate
SMILESCCCCCC(/C=C/c1ccc(C(=O)OC)cc1)c1ccc2c(c1)OCCC2(C)C
InChIInChI=1S/C27H34O3/c1-5-6-7-8-21(12-9-20-10-13-22(14-11-20)26(28)29-4)23-15-16-24-25(19-23)30-18-17-27(24,2)3/h9-16,19,21H,5-8,17-18H2,1-4H3/b12-9+
InChIKeyIOTHMEIBWTYYTC-FMIVXFBMSA-N
XLogP6.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate
CID 139716590
4-[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)heptanoyloxy]cyclohexa-1,3-diene-1-carboxylic acid
CID 71197819
4-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)heptanoyloxy]benzoic acid
CID 18177856
methyl 4-(1-cyanopentyl)benzoate
CID 135008260
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate
CID 88905789
methyl 4-[(E)-5-methoxy-5-oxo-1-phenylpent-1-en-3-yl]benzoate
CID 11221025
[1-(ethylamino)-1-oxooctan-2-yl] 4-[(E)-3,3-dihydroxyprop-1-enyl]benzoate
CID 21334798
methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate
CID 177480550
methyl 4-[(E)-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate
CID 24606431
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-7-yl)oct-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-7-yl)oct-1-enyl]benzoate (CID 69214967) is methyl 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-7-yl)oct-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-7-yl)oct-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-7-yl)oct-1-enyl]benzoate is CCCCCC(/C=C/c1ccc(C(=O)OC)cc1)c1ccc2c(c1)OCCC2(C)C.
What is the InChIKey of methyl 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-7-yl)oct-1-enyl]benzoate?
The InChIKey is IOTHMEIBWTYYTC-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H34O3/c1-5-6-7-8-21(12-9-20-10-13-22(14-11-20)26(28)29-4)23-15-16-24-25(19-23)30-18-17-27(24,2)3/h9-16,19,21H,5-8,17-18H2,1-4H3/b12-9+.
What are the key properties of methyl 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-7-yl)oct-1-enyl]benzoate?
methyl 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-7-yl)oct-1-enyl]benzoate has a molecular weight of 406.57 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-7-yl)oct-1-enyl]benzoate is sourced from PubChem (CID 69214967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).