2-[2-[(3Z)-2-methylhexa-3,5-dien-3-yl]cycloprop-2-en-1-yl]ethanimine

C12H17N — CID 138478268

IUPAC2-[2-[(3Z)-2-methylhexa-3,5-dien-3-yl]cycloprop-2-en-1-yl]ethanimine
SMILES[H]/N=C/CC1C=C1/C(=C\C=C)C(C)C
InChIInChI=1S/C12H17N/c1-4-5-11(9(2)3)12-8-10(12)6-7-13/h4-5,7-10,13H,1,6H2,2-3H3/b11-5-,13-7+
InChIKeyYWNNCQPTZJPWOX-BJRDOJSTSA-N
MW175.28 g/mol
LogP3.35
Rot. Bonds5

About 2-[2-[(3Z)-2-methylhexa-3,5-dien-3-yl]cycloprop-2-en-1-yl]ethanimine

2-[2-[(3Z)-2-methylhexa-3,5-dien-3-yl]cycloprop-2-en-1-yl]ethanimine (PubChem CID 138478268) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 2-[2-[(3Z)-2-methylhexa-3,5-dien-3-yl]cycloprop-2-en-1-yl]ethanimine.

Molecular Properties

Compound Name2-[2-[(3Z)-2-methylhexa-3,5-dien-3-yl]cycloprop-2-en-1-yl]ethanimine
PubChem CID138478268
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name2-[2-[(3Z)-2-methylhexa-3,5-dien-3-yl]cycloprop-2-en-1-yl]ethanimine
SMILES[H]/N=C/CC1C=C1/C(=C\C=C)C(C)C
InChIInChI=1S/C12H17N/c1-4-5-11(9(2)3)12-8-10(12)6-7-13/h4-5,7-10,13H,1,6H2,2-3H3/b11-5-,13-7+
InChIKeyYWNNCQPTZJPWOX-BJRDOJSTSA-N
XLogP3.35
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3Z)-2-methylhexa-3,5-dien-3-yl]cycloprop-2-en-1-yl]ethanimine?
The IUPAC name of 2-[2-[(3Z)-2-methylhexa-3,5-dien-3-yl]cycloprop-2-en-1-yl]ethanimine (CID 138478268) is 2-[2-[(3Z)-2-methylhexa-3,5-dien-3-yl]cycloprop-2-en-1-yl]ethanimine.
What is the SMILES notation for 2-[2-[(3Z)-2-methylhexa-3,5-dien-3-yl]cycloprop-2-en-1-yl]ethanimine?
The canonical SMILES for 2-[2-[(3Z)-2-methylhexa-3,5-dien-3-yl]cycloprop-2-en-1-yl]ethanimine is [H]/N=C/CC1C=C1/C(=C\C=C)C(C)C.
What is the InChIKey of 2-[2-[(3Z)-2-methylhexa-3,5-dien-3-yl]cycloprop-2-en-1-yl]ethanimine?
The InChIKey is YWNNCQPTZJPWOX-BJRDOJSTSA-N. The full InChI is InChI=1S/C12H17N/c1-4-5-11(9(2)3)12-8-10(12)6-7-13/h4-5,7-10,13H,1,6H2,2-3H3/b11-5-,13-7+.
What are the key properties of 2-[2-[(3Z)-2-methylhexa-3,5-dien-3-yl]cycloprop-2-en-1-yl]ethanimine?
2-[2-[(3Z)-2-methylhexa-3,5-dien-3-yl]cycloprop-2-en-1-yl]ethanimine has a molecular weight of 175.28 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3Z)-2-methylhexa-3,5-dien-3-yl]cycloprop-2-en-1-yl]ethanimine is sourced from PubChem (CID 138478268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).