octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate

C34H48O6 — CID 70446844

IUPACoctan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
SMILESCC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1.CCCCCC(CC)OC(=O)C=Cc1ccc(OC)cc1
InChIInChI=1S/C18H26O3.C16H22O3/c1-4-6-7-8-16(5-2)21-18(19)14-11-15-9-12-17(20-3)13-10-15;1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h9-14,16H,4-8H2,1-3H3;4-7,11-12,17H,8-10H2,1-3H3
InChIKeyYFUJNGQDZPGMFH-UHFFFAOYSA-N
MW552.75 g/mol
LogP8.37
Rot. Bonds11

About octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate

octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate (PubChem CID 70446844) has the molecular formula C34H48O6 and a molecular weight of 552.75 g/mol. Its IUPAC name is octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate.

Molecular Properties

Compound Nameoctan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
PubChem CID70446844
Molecular FormulaC34H48O6
Molecular Weight552.75 g/mol
Exact Mass552.35
IUPAC Nameoctan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
SMILESCC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1.CCCCCC(CC)OC(=O)C=Cc1ccc(OC)cc1
InChIInChI=1S/C18H26O3.C16H22O3/c1-4-6-7-8-16(5-2)21-18(19)14-11-15-9-12-17(20-3)13-10-15;1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h9-14,16H,4-8H2,1-3H3;4-7,11-12,17H,8-10H2,1-3H3
InChIKeyYFUJNGQDZPGMFH-UHFFFAOYSA-N
XLogP8.37
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
CID 70148227
azanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide
CID 161196227
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
CID 66873710
2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid
CID 159959578
2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 66680785
8-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]octan-3-yl 2-methylprop-2-enoate
CID 162519393
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
(3,3,5-trimethylcyclohexyl) (E)-3-(3-aminophenyl)prop-2-enoate
CID 115340459
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutan-2-yl undecanoate
CID 6448212
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
CID 174961343
icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 141227838

Frequently Asked Questions

What is the IUPAC name of octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate?
The IUPAC name of octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate (CID 70446844) is octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate.
What is the SMILES notation for octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate?
The canonical SMILES for octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate is CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1.CCCCCC(CC)OC(=O)C=Cc1ccc(OC)cc1.
What is the InChIKey of octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate?
The InChIKey is YFUJNGQDZPGMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3.C16H22O3/c1-4-6-7-8-16(5-2)21-18(19)14-11-15-9-12-17(20-3)13-10-15;1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h9-14,16H,4-8H2,1-3H3;4-7,11-12,17H,8-10H2,1-3H3.
What are the key properties of octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate?
octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate has a molecular weight of 552.75 g/mol, XLogP of 8.37, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate is sourced from PubChem (CID 70446844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).