prop-2-enyl 14-[4-(hydroxymethyl)phenyl]-10-methyl-6,11-dioxo-5-propan-2-yltetradecanoate

C28H42O5 — CID 123858540

IUPACprop-2-enyl 14-[4-(hydroxymethyl)phenyl]-10-methyl-6,11-dioxo-5-propan-2-yltetradecanoate
SMILESC=CCOC(=O)CCCC(C(=O)CCCC(C)C(=O)CCCc1ccc(CO)cc1)C(C)C
InChIInChI=1S/C28H42O5/c1-5-19-33-28(32)14-8-11-25(21(2)3)27(31)13-6-9-22(4)26(30)12-7-10-23-15-17-24(20-29)18-16-23/h5,15-18,21-22,25,29H,1,6-14,19-20H2,2-4H3
InChIKeyRHPAWGZBEFWQDN-UHFFFAOYSA-N
MW458.64 g/mol
LogP5.62
Rot. Bonds18

About prop-2-enyl 14-[4-(hydroxymethyl)phenyl]-10-methyl-6,11-dioxo-5-propan-2-yltetradecanoate

prop-2-enyl 14-[4-(hydroxymethyl)phenyl]-10-methyl-6,11-dioxo-5-propan-2-yltetradecanoate (PubChem CID 123858540) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is prop-2-enyl 14-[4-(hydroxymethyl)phenyl]-10-methyl-6,11-dioxo-5-propan-2-yltetradecanoate.

Molecular Properties

Compound Nameprop-2-enyl 14-[4-(hydroxymethyl)phenyl]-10-methyl-6,11-dioxo-5-propan-2-yltetradecanoate
PubChem CID123858540
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Nameprop-2-enyl 14-[4-(hydroxymethyl)phenyl]-10-methyl-6,11-dioxo-5-propan-2-yltetradecanoate
SMILESC=CCOC(=O)CCCC(C(=O)CCCC(C)C(=O)CCCc1ccc(CO)cc1)C(C)C
InChIInChI=1S/C28H42O5/c1-5-19-33-28(32)14-8-11-25(21(2)3)27(31)13-6-9-22(4)26(30)12-7-10-23-15-17-24(20-29)18-16-23/h5,15-18,21-22,25,29H,1,6-14,19-20H2,2-4H3
InChIKeyRHPAWGZBEFWQDN-UHFFFAOYSA-N
XLogP5.62
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[(3S,8R)-12-[4-(hydroxymethyl)phenyl]-2,8-dimethyl-4,9-dioxododecan-3-yl]carbamate
CID 138503040
prop-2-enyl 5-[[2-[4-(hydroxymethyl)phenoxy]-2-oxoethyl]carbamoyl]-6-methylheptanoate
CID 123362353
bis[4-(3-oxo-3-prop-2-enoxypropyl)phenyl] heptanedioate
CID 159802088
prop-2-enyl 2-(4-propan-2-ylphenyl)acetate
CID 175438226
ethyl 5-(4-prop-2-enoxyphenyl)pentanoate
CID 159399801
2,8-dimethyl-6-oxo-7-(prop-2-enoxycarbonylamino)nonanoic acid
CID 123840908
prop-2-enyl 4-hydroxybutanoate
CID 11367059
2-prop-2-enoyloxyethyl 4-phenylbutanoate
CID 66685598
(2S)-2-amino-6-oxo-6-prop-2-enoxyhexanoic acid
CID 71377128
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401
benzyl 8-methyl-7-[[8-methyl-7-[[8-methyl-7-[[5-[[2-methyl-9-[[3-methyl-1-oxo-1-[(4-oxo-4-phenylmethoxybutyl)amino]butan-2-yl]-(4-oxo-4-prop-2-enoxybutyl)amino]-4,9-dioxononan-3-yl]-[4-[[3-methyl-1-oxo-1-[(4-oxo-4-phenylmethoxybutyl)amino]butan-2-yl]-(4-oxo-4-prop-2-enoxybutyl)amino]-4-oxobutyl]amino]-5-oxopentanoyl]-[4-[[3-methyl-1-[[4-[[3-methyl-1-oxo-1-[(4-oxo-4-phenylmethoxybutyl)amino]butan-2-yl]-(4-oxo-4-prop-2-enoxybutyl)amino]-4-oxobutyl]amino]-1-oxobutan-2-yl]-[4-[[3-methyl-1-oxo-1-[(4-oxo-4-phenylmethoxybutyl)amino]butan-2-yl]-(4-oxo-4-prop-2-enoxybutyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-6-oxononanoyl]-[4-[[3-methyl-1-oxo-1-[(4-oxo-4-phenylmethoxybutyl)amino]butan-2-yl]-(4-oxo-4-prop-2-enoxybutyl)amino]-4-oxobutyl]amino]-6-oxononanoyl]-(4-oxo-4-prop-2-enoxybutyl)amino]-6-oxononanoate
CID 149426389

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 14-[4-(hydroxymethyl)phenyl]-10-methyl-6,11-dioxo-5-propan-2-yltetradecanoate?
The IUPAC name of prop-2-enyl 14-[4-(hydroxymethyl)phenyl]-10-methyl-6,11-dioxo-5-propan-2-yltetradecanoate (CID 123858540) is prop-2-enyl 14-[4-(hydroxymethyl)phenyl]-10-methyl-6,11-dioxo-5-propan-2-yltetradecanoate.
What is the SMILES notation for prop-2-enyl 14-[4-(hydroxymethyl)phenyl]-10-methyl-6,11-dioxo-5-propan-2-yltetradecanoate?
The canonical SMILES for prop-2-enyl 14-[4-(hydroxymethyl)phenyl]-10-methyl-6,11-dioxo-5-propan-2-yltetradecanoate is C=CCOC(=O)CCCC(C(=O)CCCC(C)C(=O)CCCc1ccc(CO)cc1)C(C)C.
What is the InChIKey of prop-2-enyl 14-[4-(hydroxymethyl)phenyl]-10-methyl-6,11-dioxo-5-propan-2-yltetradecanoate?
The InChIKey is RHPAWGZBEFWQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O5/c1-5-19-33-28(32)14-8-11-25(21(2)3)27(31)13-6-9-22(4)26(30)12-7-10-23-15-17-24(20-29)18-16-23/h5,15-18,21-22,25,29H,1,6-14,19-20H2,2-4H3.
What are the key properties of prop-2-enyl 14-[4-(hydroxymethyl)phenyl]-10-methyl-6,11-dioxo-5-propan-2-yltetradecanoate?
prop-2-enyl 14-[4-(hydroxymethyl)phenyl]-10-methyl-6,11-dioxo-5-propan-2-yltetradecanoate has a molecular weight of 458.64 g/mol, XLogP of 5.62, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 14-[4-(hydroxymethyl)phenyl]-10-methyl-6,11-dioxo-5-propan-2-yltetradecanoate is sourced from PubChem (CID 123858540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).