(3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid

C15H21NO4 — CID 67134578

IUPAC(3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid
SMILESC=CC(C)C(O)C(COCc1ccccc1)NC(=O)O
InChIInChI=1S/C15H21NO4/c1-3-11(2)14(17)13(16-15(18)19)10-20-9-12-7-5-4-6-8-12/h3-8,11,13-14,16-17H,1,9-10H2,2H3,(H,18,19)
InChIKeyAPTDKHFOIBAPTC-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.02
Rot. Bonds8

About (3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid

(3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid (PubChem CID 67134578) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid.

Molecular Properties

Compound Name(3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid
PubChem CID67134578
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid
SMILESC=CC(C)C(O)C(COCc1ccccc1)NC(=O)O
InChIInChI=1S/C15H21NO4/c1-3-11(2)14(17)13(16-15(18)19)10-20-9-12-7-5-4-6-8-12/h3-8,11,13-14,16-17H,1,9-10H2,2H3,(H,18,19)
InChIKeyAPTDKHFOIBAPTC-UHFFFAOYSA-N
XLogP2.02
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate
CID 11323799
methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 11278189
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 11415120
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 102063928
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
2-(1-hydroxyethyl)-4-methyl-5-phenylmethoxy-3-(prop-2-enylamino)pentanoic acid
CID 67833212
(2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-3-phenylmethoxypropanamide
CID 134936429

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid?
The IUPAC name of (3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid (CID 67134578) is (3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid.
What is the SMILES notation for (3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid?
The canonical SMILES for (3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid is C=CC(C)C(O)C(COCc1ccccc1)NC(=O)O.
What is the InChIKey of (3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid?
The InChIKey is APTDKHFOIBAPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-11(2)14(17)13(16-15(18)19)10-20-9-12-7-5-4-6-8-12/h3-8,11,13-14,16-17H,1,9-10H2,2H3,(H,18,19).
What are the key properties of (3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid?
(3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid has a molecular weight of 279.34 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid is sourced from PubChem (CID 67134578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).