methyl 3-(3-cyclopentyl-2-dodecoxyphenyl)prop-2-enoate

C27H42O3 — CID 54085245

IUPACmethyl 3-(3-cyclopentyl-2-dodecoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCOc1c(C=CC(=O)OC)cccc1C1CCCC1
InChIInChI=1S/C27H42O3/c1-3-4-5-6-7-8-9-10-11-14-22-30-27-24(20-21-26(28)29-2)18-15-19-25(27)23-16-12-13-17-23/h15,18-21,23H,3-14,16-17,22H2,1-2H3
InChIKeyMPZMIAMKSFZDDR-UHFFFAOYSA-N
MW414.63 g/mol
LogP7.83
Rot. Bonds15

About methyl 3-(3-cyclopentyl-2-dodecoxyphenyl)prop-2-enoate

methyl 3-(3-cyclopentyl-2-dodecoxyphenyl)prop-2-enoate (PubChem CID 54085245) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is methyl 3-(3-cyclopentyl-2-dodecoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3-cyclopentyl-2-dodecoxyphenyl)prop-2-enoate
PubChem CID54085245
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Namemethyl 3-(3-cyclopentyl-2-dodecoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCOc1c(C=CC(=O)OC)cccc1C1CCCC1
InChIInChI=1S/C27H42O3/c1-3-4-5-6-7-8-9-10-11-14-22-30-27-24(20-21-26(28)29-2)18-15-19-25(27)23-16-12-13-17-23/h15,18-21,23H,3-14,16-17,22H2,1-2H3
InChIKeyMPZMIAMKSFZDDR-UHFFFAOYSA-N
XLogP7.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 57.83
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

3-(3-cyclopentyl-2-pentoxyphenyl)prop-2-enoic acid
CID 54515569
methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58785374
ethyl 3-[3-cyclopentyl-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 54281672
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
methyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54457299
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
(E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid
CID 82160648
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58914146
methyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-2-pyridin-2-ylsulfinylphenyl]prop-2-enoate
CID 135064350

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyclopentyl-2-dodecoxyphenyl)prop-2-enoate?
The IUPAC name of methyl 3-(3-cyclopentyl-2-dodecoxyphenyl)prop-2-enoate (CID 54085245) is methyl 3-(3-cyclopentyl-2-dodecoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3-cyclopentyl-2-dodecoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(3-cyclopentyl-2-dodecoxyphenyl)prop-2-enoate is CCCCCCCCCCCCOc1c(C=CC(=O)OC)cccc1C1CCCC1.
What is the InChIKey of methyl 3-(3-cyclopentyl-2-dodecoxyphenyl)prop-2-enoate?
The InChIKey is MPZMIAMKSFZDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O3/c1-3-4-5-6-7-8-9-10-11-14-22-30-27-24(20-21-26(28)29-2)18-15-19-25(27)23-16-12-13-17-23/h15,18-21,23H,3-14,16-17,22H2,1-2H3.
What are the key properties of methyl 3-(3-cyclopentyl-2-dodecoxyphenyl)prop-2-enoate?
methyl 3-(3-cyclopentyl-2-dodecoxyphenyl)prop-2-enoate has a molecular weight of 414.63 g/mol, XLogP of 7.83, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyclopentyl-2-dodecoxyphenyl)prop-2-enoate is sourced from PubChem (CID 54085245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).