benzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate

C14H17NO2 — CID 101429851

IUPACbenzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate
SMILESC=C[C@H](/C=C/C)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO2/c1-3-8-13(4-2)15-14(16)17-11-12-9-6-5-7-10-12/h3-10,13H,2,11H2,1H3,(H,15,16)/b8-3+/t13-/m1/s1
InChIKeyHQCKVNIPAWBMOI-ZHAHRWAOSA-N
MW231.30 g/mol
LogP3.04
Rot. Bonds5

About benzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate

benzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate (PubChem CID 101429851) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is benzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate
PubChem CID101429851
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Namebenzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate
SMILESC=C[C@H](/C=C/C)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO2/c1-3-8-13(4-2)15-14(16)17-11-12-9-6-5-7-10-12/h3-10,13H,2,11H2,1H3,(H,15,16)/b8-3+/t13-/m1/s1
InChIKeyHQCKVNIPAWBMOI-ZHAHRWAOSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780335
benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780336
benzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate
CID 175200641
methyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 101029645
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
CID 11076288
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
CID 101148266
4-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 90135730
methyl 3-methylidene-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 11357835
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate (CID 101429851) is benzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate is C=C[C@H](/C=C/C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate?
The InChIKey is HQCKVNIPAWBMOI-ZHAHRWAOSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-8-13(4-2)15-14(16)17-11-12-9-6-5-7-10-12/h3-10,13H,2,11H2,1H3,(H,15,16)/b8-3+/t13-/m1/s1.
What are the key properties of benzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate?
benzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate has a molecular weight of 231.30 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate is sourced from PubChem (CID 101429851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).