ethane;4-methylocta-1,7-diene

C13H28 — CID 144616064

IUPACethane;4-methylocta-1,7-diene
SMILESC=CCCC(C)CC=C.CC.CC
InChIInChI=1S/C9H16.2C2H6/c1-4-6-8-9(3)7-5-2;2*1-2/h4-5,9H,1-2,6-8H2,3H3;2*1-2H3
InChIKeyZDRYWELUDUJQFF-UHFFFAOYSA-N
MW184.37 g/mol
LogP5.22
Rot. Bonds5

About ethane;4-methylocta-1,7-diene

ethane;4-methylocta-1,7-diene (PubChem CID 144616064) has the molecular formula C13H28 and a molecular weight of 184.37 g/mol. Its IUPAC name is ethane;4-methylocta-1,7-diene.

Molecular Properties

Compound Nameethane;4-methylocta-1,7-diene
PubChem CID144616064
Molecular FormulaC13H28
Molecular Weight184.37 g/mol
Exact Mass184.22
IUPAC Nameethane;4-methylocta-1,7-diene
SMILESC=CCCC(C)CC=C.CC.CC
InChIInChI=1S/C9H16.2C2H6/c1-4-6-8-9(3)7-5-2;2*1-2/h4-5,9H,1-2,6-8H2,3H3;2*1-2H3
InChIKeyZDRYWELUDUJQFF-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500184.37
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(7E)-4-methylnona-1,7-diene
CID 173060914
butane;ethane;5-methylhept-1-ene
CID 143370195
(4R)-4-propan-2-ylocta-1,7-diene
CID 59911119
(5S)-6-iodo-5-methylhex-1-ene
CID 14470371
2-methyl-N,N-dipropylhex-5-en-1-amine
CID 143366711
bis(buta-1,3-diene);5-methylhex-1-ene
CID 174724270
5-prop-2-enylnona-1,8-diene
CID 54537373
5,9-dimethyldeca-1,8-diene
CID 12578605
trichloro(3-methylhex-5-enyl)silane
CID 175442366
4-propan-2-ylhepta-1,6-diene
CID 14140894
dimethyl(4-methylhept-6-enyl)phosphane
CID 167217832
5-methylheptadec-1-ene
CID 172780073

Frequently Asked Questions

What is the IUPAC name of ethane;4-methylocta-1,7-diene?
The IUPAC name of ethane;4-methylocta-1,7-diene (CID 144616064) is ethane;4-methylocta-1,7-diene.
What is the SMILES notation for ethane;4-methylocta-1,7-diene?
The canonical SMILES for ethane;4-methylocta-1,7-diene is C=CCCC(C)CC=C.CC.CC.
What is the InChIKey of ethane;4-methylocta-1,7-diene?
The InChIKey is ZDRYWELUDUJQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16.2C2H6/c1-4-6-8-9(3)7-5-2;2*1-2/h4-5,9H,1-2,6-8H2,3H3;2*1-2H3.
What are the key properties of ethane;4-methylocta-1,7-diene?
ethane;4-methylocta-1,7-diene has a molecular weight of 184.37 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylocta-1,7-diene is sourced from PubChem (CID 144616064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).