2-butyloctyl 2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate

C27H40O3 — CID 174349937

IUPAC2-butyloctyl 2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate
SMILESCCCCCCC(CCCC)COC(=O)C=C1C=C(c2ccc(OC)cc2)CCC1
InChIInChI=1S/C27H40O3/c1-4-6-8-9-12-22(11-7-5-2)21-30-27(28)20-23-13-10-14-25(19-23)24-15-17-26(29-3)18-16-24/h15-20,22H,4-14,21H2,1-3H3
InChIKeyIDGLRFBRTHZVCT-UHFFFAOYSA-N
MW412.61 g/mol
LogP7.51
Rot. Bonds13

About 2-butyloctyl 2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate

2-butyloctyl 2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate (PubChem CID 174349937) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is 2-butyloctyl 2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Name2-butyloctyl 2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate
PubChem CID174349937
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name2-butyloctyl 2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate
SMILESCCCCCCC(CCCC)COC(=O)C=C1C=C(c2ccc(OC)cc2)CCC1
InChIInChI=1S/C27H40O3/c1-4-6-8-9-12-22(11-7-5-2)21-30-27(28)20-23-13-10-14-25(19-23)24-15-17-26(29-3)18-16-24/h15-20,22H,4-14,21H2,1-3H3
InChIKeyIDGLRFBRTHZVCT-UHFFFAOYSA-N
XLogP7.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 57.51
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

2-butyloctyl (2E)-2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate
CID 171833731
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene
CID 97290699
1-[(3E)-3-ethylidenecyclohexen-1-yl]-4-methoxybenzene;formaldehyde;6-methoxyhexyl (3E)-3-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]propanoate
CID 171833745
bis(2-propylheptyl) (Z)-but-2-enedioate
CID 87108020
2-butyldodecyl prop-2-enoate
CID 141303705
2-butyltridecyl acetate
CID 163783668
2-butyloctyl acetate
CID 87569476
2-octyldecyl prop-2-enoate
CID 71353023
bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate
CID 57424016
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate?
The IUPAC name of 2-butyloctyl 2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate (CID 174349937) is 2-butyloctyl 2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for 2-butyloctyl 2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for 2-butyloctyl 2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate is CCCCCCC(CCCC)COC(=O)C=C1C=C(c2ccc(OC)cc2)CCC1.
What is the InChIKey of 2-butyloctyl 2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate?
The InChIKey is IDGLRFBRTHZVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O3/c1-4-6-8-9-12-22(11-7-5-2)21-30-27(28)20-23-13-10-14-25(19-23)24-15-17-26(29-3)18-16-24/h15-20,22H,4-14,21H2,1-3H3.
What are the key properties of 2-butyloctyl 2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate?
2-butyloctyl 2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate has a molecular weight of 412.61 g/mol, XLogP of 7.51, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl 2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 174349937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).