methyl N-[(3Z)-2-methylhexa-3,5-dien-3-yl]carbamate

C9H15NO2 — CID 163468684

IUPACmethyl N-[(3Z)-2-methylhexa-3,5-dien-3-yl]carbamate
SMILESC=C/C=C(\NC(=O)OC)C(C)C
InChIInChI=1S/C9H15NO2/c1-5-6-8(7(2)3)10-9(11)12-4/h5-7H,1H2,2-4H3,(H,10,11)/b8-6-
InChIKeyBUULVVMQTKTSKO-VURMDHGXSA-N
MW169.22 g/mol
LogP2.07
Rot. Bonds3

About methyl N-[(3Z)-2-methylhexa-3,5-dien-3-yl]carbamate

methyl N-[(3Z)-2-methylhexa-3,5-dien-3-yl]carbamate (PubChem CID 163468684) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl N-[(3Z)-2-methylhexa-3,5-dien-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3Z)-2-methylhexa-3,5-dien-3-yl]carbamate
PubChem CID163468684
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl N-[(3Z)-2-methylhexa-3,5-dien-3-yl]carbamate
SMILESC=C/C=C(\NC(=O)OC)C(C)C
InChIInChI=1S/C9H15NO2/c1-5-6-8(7(2)3)10-9(11)12-4/h5-7H,1H2,2-4H3,(H,10,11)/b8-6-
InChIKeyBUULVVMQTKTSKO-VURMDHGXSA-N
XLogP2.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(2-methylpropanoyl)carbamate
CID 59279110
(3Z)-N-but-3-en-2-yl-2-methylhexa-3,5-dien-3-amine
CID 155044261
trimethyl (2S,3Z)-2-methylhexa-3,5-diene-1,1,3-tricarboxylate
CID 101333550
methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate
CID 101448567
methyl N-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamate
CID 154661224
tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate
CID 154986813
3-[2-(methoxycarbonylamino)-3-methylbut-1-enyl]imidazolidine-4-carboxylic acid
CID 151649572
(3E,5Z)-5-methoxy-4-propan-2-ylhepta-1,3,5-triene
CID 126634449
methyl N-[(2R)-2-chloropropanoyl]carbamate
CID 7130835
methyl (2E)-2-acetamidopenta-2,4-dienoate
CID 101173964
methyl N-[(3R)-3-acetyl-4-methylpent-1-en-2-yl]carbamate
CID 134269793
ethane;methyl N-[(3Z,5Z)-4-bromohepta-1,3,5-trien-3-yl]carbamate
CID 143897913

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3Z)-2-methylhexa-3,5-dien-3-yl]carbamate?
The IUPAC name of methyl N-[(3Z)-2-methylhexa-3,5-dien-3-yl]carbamate (CID 163468684) is methyl N-[(3Z)-2-methylhexa-3,5-dien-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3Z)-2-methylhexa-3,5-dien-3-yl]carbamate?
The canonical SMILES for methyl N-[(3Z)-2-methylhexa-3,5-dien-3-yl]carbamate is C=C/C=C(\NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[(3Z)-2-methylhexa-3,5-dien-3-yl]carbamate?
The InChIKey is BUULVVMQTKTSKO-VURMDHGXSA-N. The full InChI is InChI=1S/C9H15NO2/c1-5-6-8(7(2)3)10-9(11)12-4/h5-7H,1H2,2-4H3,(H,10,11)/b8-6-.
What are the key properties of methyl N-[(3Z)-2-methylhexa-3,5-dien-3-yl]carbamate?
methyl N-[(3Z)-2-methylhexa-3,5-dien-3-yl]carbamate has a molecular weight of 169.22 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3Z)-2-methylhexa-3,5-dien-3-yl]carbamate is sourced from PubChem (CID 163468684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).