N-[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]formamide;methanol

C10H17NO2 — CID 143631553

IUPACN-[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]formamide;methanol
SMILESC=C/C=C(\C=C)[C@@H](C)NC=O.CO
InChIInChI=1S/C9H13NO.CH4O/c1-4-6-9(5-2)8(3)10-7-11;1-2/h4-8H,1-2H2,3H3,(H,10,11);2H,1H3/b9-6+;/t8-;/m1./s1
InChIKeyYTBQVKSRFUWTAX-LZYGEERSSA-N
MW183.25 g/mol
LogP1.03
Rot. Bonds5

About N-[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]formamide;methanol

N-[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]formamide;methanol (PubChem CID 143631553) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is N-[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]formamide;methanol.

Molecular Properties

Compound NameN-[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]formamide;methanol
PubChem CID143631553
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC NameN-[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]formamide;methanol
SMILESC=C/C=C(\C=C)[C@@H](C)NC=O.CO
InChIInChI=1S/C9H13NO.CH4O/c1-4-6-9(5-2)8(3)10-7-11;1-2/h4-8H,1-2H2,3H3,(H,10,11);2H,1H3/b9-6+;/t8-;/m1./s1
InChIKeyYTBQVKSRFUWTAX-LZYGEERSSA-N
XLogP1.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3Z)-3-propan-2-ylhexa-1,3,5-triene
CID 142182204
(2R,3E)-3-ethenylhexa-3,5-dien-2-amine
CID 142221873
(2S,3E)-3-ethenylhexa-3,5-dien-2-amine
CID 126549063
ethane;methane;(3Z)-3-propan-2-ylhexa-1,3,5-triene
CID 162518558
(2S,3E)-3-ethenyl-N,2-dimethylhexa-3,5-dien-1-amine
CID 154678805
(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid
CID 145439672
(2S)-2-formamidopropanoic acid;hydrochloride
CID 174752682
(2S)-2-formamidopropanoyl bromide
CID 139696812
methyl (2R)-2-formamidopropanoate
CID 11651157
(2R,3E)-3-ethenyl-1-(methylamino)hexa-3,5-dien-2-ol
CID 177168631
ethane;(3E)-3-ethenylhexa-3,5-diene-1,2-diol
CID 145139860
ethane;(3E,6E,7Z)-4-ethenyl-6-ethylidene-5-methylnona-1,3,7-triene
CID 143201659

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]formamide;methanol?
The IUPAC name of N-[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]formamide;methanol (CID 143631553) is N-[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]formamide;methanol.
What is the SMILES notation for N-[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]formamide;methanol?
The canonical SMILES for N-[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]formamide;methanol is C=C/C=C(\C=C)[C@@H](C)NC=O.CO.
What is the InChIKey of N-[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]formamide;methanol?
The InChIKey is YTBQVKSRFUWTAX-LZYGEERSSA-N. The full InChI is InChI=1S/C9H13NO.CH4O/c1-4-6-9(5-2)8(3)10-7-11;1-2/h4-8H,1-2H2,3H3,(H,10,11);2H,1H3/b9-6+;/t8-;/m1./s1.
What are the key properties of N-[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]formamide;methanol?
N-[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]formamide;methanol has a molecular weight of 183.25 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]formamide;methanol is sourced from PubChem (CID 143631553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).