ethane;(3Z)-2-methyl-5-methylidenehepta-1,3-dien-6-yne

C13H22 — CID 153401729

IUPACethane;(3Z)-2-methyl-5-methylidenehepta-1,3-dien-6-yne
SMILESC#CC(=C)/C=C\C(=C)C.CC.CC
InChIInChI=1S/C9H10.2C2H6/c1-5-9(4)7-6-8(2)3;2*1-2/h1,6-7H,2,4H2,3H3;2*1-2H3/b7-6-;;
InChIKeyDSXSVDXEJBADAI-AQTVDGORSA-N
MW178.32 g/mol
LogP4.36
Rot. Bonds2

About ethane;(3Z)-2-methyl-5-methylidenehepta-1,3-dien-6-yne

ethane;(3Z)-2-methyl-5-methylidenehepta-1,3-dien-6-yne (PubChem CID 153401729) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is ethane;(3Z)-2-methyl-5-methylidenehepta-1,3-dien-6-yne.

Molecular Properties

Compound Nameethane;(3Z)-2-methyl-5-methylidenehepta-1,3-dien-6-yne
PubChem CID153401729
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Nameethane;(3Z)-2-methyl-5-methylidenehepta-1,3-dien-6-yne
SMILESC#CC(=C)/C=C\C(=C)C.CC.CC
InChIInChI=1S/C9H10.2C2H6/c1-5-9(4)7-6-8(2)3;2*1-2/h1,6-7H,2,4H2,3H3;2*1-2H3/b7-6-;;
InChIKeyDSXSVDXEJBADAI-AQTVDGORSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-2-methyl-5-methylidenehepta-1,3-dien-6-yne?
The IUPAC name of ethane;(3Z)-2-methyl-5-methylidenehepta-1,3-dien-6-yne (CID 153401729) is ethane;(3Z)-2-methyl-5-methylidenehepta-1,3-dien-6-yne.
What is the SMILES notation for ethane;(3Z)-2-methyl-5-methylidenehepta-1,3-dien-6-yne?
The canonical SMILES for ethane;(3Z)-2-methyl-5-methylidenehepta-1,3-dien-6-yne is C#CC(=C)/C=C\C(=C)C.CC.CC.
What is the InChIKey of ethane;(3Z)-2-methyl-5-methylidenehepta-1,3-dien-6-yne?
The InChIKey is DSXSVDXEJBADAI-AQTVDGORSA-N. The full InChI is InChI=1S/C9H10.2C2H6/c1-5-9(4)7-6-8(2)3;2*1-2/h1,6-7H,2,4H2,3H3;2*1-2H3/b7-6-;;.
What are the key properties of ethane;(3Z)-2-methyl-5-methylidenehepta-1,3-dien-6-yne?
ethane;(3Z)-2-methyl-5-methylidenehepta-1,3-dien-6-yne has a molecular weight of 178.32 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-2-methyl-5-methylidenehepta-1,3-dien-6-yne is sourced from PubChem (CID 153401729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).