prop-2-enyl 5-[[2-[4-(hydroxymethyl)phenoxy]-2-oxoethyl]carbamoyl]-6-methylheptanoate

C21H29NO6 — CID 123362353

IUPACprop-2-enyl 5-[[2-[4-(hydroxymethyl)phenoxy]-2-oxoethyl]carbamoyl]-6-methylheptanoate
SMILESC=CCOC(=O)CCCC(C(=O)NCC(=O)Oc1ccc(CO)cc1)C(C)C
InChIInChI=1S/C21H29NO6/c1-4-12-27-19(24)7-5-6-18(15(2)3)21(26)22-13-20(25)28-17-10-8-16(14-23)9-11-17/h4,8-11,15,18,23H,1,5-7,12-14H2,2-3H3,(H,22,26)
InChIKeyKIZLCRONGFSKQM-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.37
Rot. Bonds12

About prop-2-enyl 5-[[2-[4-(hydroxymethyl)phenoxy]-2-oxoethyl]carbamoyl]-6-methylheptanoate

prop-2-enyl 5-[[2-[4-(hydroxymethyl)phenoxy]-2-oxoethyl]carbamoyl]-6-methylheptanoate (PubChem CID 123362353) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is prop-2-enyl 5-[[2-[4-(hydroxymethyl)phenoxy]-2-oxoethyl]carbamoyl]-6-methylheptanoate.

Molecular Properties

Compound Nameprop-2-enyl 5-[[2-[4-(hydroxymethyl)phenoxy]-2-oxoethyl]carbamoyl]-6-methylheptanoate
PubChem CID123362353
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Nameprop-2-enyl 5-[[2-[4-(hydroxymethyl)phenoxy]-2-oxoethyl]carbamoyl]-6-methylheptanoate
SMILESC=CCOC(=O)CCCC(C(=O)NCC(=O)Oc1ccc(CO)cc1)C(C)C
InChIInChI=1S/C21H29NO6/c1-4-12-27-19(24)7-5-6-18(15(2)3)21(26)22-13-20(25)28-17-10-8-16(14-23)9-11-17/h4,8-11,15,18,23H,1,5-7,12-14H2,2-3H3,(H,22,26)
InChIKeyKIZLCRONGFSKQM-UHFFFAOYSA-N
XLogP2.37
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 14-[4-(hydroxymethyl)phenyl]-10-methyl-6,11-dioxo-5-propan-2-yltetradecanoate
CID 123858540
bis[4-(3-oxo-3-prop-2-enoxypropyl)phenyl] heptanedioate
CID 159802088
prop-2-enyl 3-[4-(hydroxymethylcarbamoyloxy)phenyl]propanoate
CID 138627874
prop-2-enyl N-[(3S,8R)-12-[4-(hydroxymethyl)phenyl]-2,8-dimethyl-4,9-dioxododecan-3-yl]carbamate
CID 138503040
[4-(hydroxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoate
CID 176651940
prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 126513725
(4-nitrophenyl) carbonochloridate;prop-2-enyl (3S)-3-[[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-4-methyl-3-[[(2S)-4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate
CID 161043533
[4-(hydroxymethyl)phenyl] undecanoate
CID 167515185
tert-butyl-[[4-[[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]carbamoyloxy]phenyl]methoxy]-ethylsulfanium
CID 163789922
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
prop-2-enyl 4-hydroxybutanoate
CID 11367059
bis(4-propan-2-yloxyphenyl) hexanedioate
CID 4299383

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-[[2-[4-(hydroxymethyl)phenoxy]-2-oxoethyl]carbamoyl]-6-methylheptanoate?
The IUPAC name of prop-2-enyl 5-[[2-[4-(hydroxymethyl)phenoxy]-2-oxoethyl]carbamoyl]-6-methylheptanoate (CID 123362353) is prop-2-enyl 5-[[2-[4-(hydroxymethyl)phenoxy]-2-oxoethyl]carbamoyl]-6-methylheptanoate.
What is the SMILES notation for prop-2-enyl 5-[[2-[4-(hydroxymethyl)phenoxy]-2-oxoethyl]carbamoyl]-6-methylheptanoate?
The canonical SMILES for prop-2-enyl 5-[[2-[4-(hydroxymethyl)phenoxy]-2-oxoethyl]carbamoyl]-6-methylheptanoate is C=CCOC(=O)CCCC(C(=O)NCC(=O)Oc1ccc(CO)cc1)C(C)C.
What is the InChIKey of prop-2-enyl 5-[[2-[4-(hydroxymethyl)phenoxy]-2-oxoethyl]carbamoyl]-6-methylheptanoate?
The InChIKey is KIZLCRONGFSKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-4-12-27-19(24)7-5-6-18(15(2)3)21(26)22-13-20(25)28-17-10-8-16(14-23)9-11-17/h4,8-11,15,18,23H,1,5-7,12-14H2,2-3H3,(H,22,26).
What are the key properties of prop-2-enyl 5-[[2-[4-(hydroxymethyl)phenoxy]-2-oxoethyl]carbamoyl]-6-methylheptanoate?
prop-2-enyl 5-[[2-[4-(hydroxymethyl)phenoxy]-2-oxoethyl]carbamoyl]-6-methylheptanoate has a molecular weight of 391.46 g/mol, XLogP of 2.37, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-[[2-[4-(hydroxymethyl)phenoxy]-2-oxoethyl]carbamoyl]-6-methylheptanoate is sourced from PubChem (CID 123362353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).