acetylene;bicyclo[2.2.0]hexane;but-1-ene;4-methylhex-1-yne;prop-1-ene

C22H38 — CID 144536465

IUPACacetylene;bicyclo[2.2.0]hexane;but-1-ene;4-methylhex-1-yne;prop-1-ene
SMILESC#C.C#CCC(C)CC.C1CC2CCC12.C=CC.C=CCC
InChIInChI=1S/C7H12.C6H10.C4H8.C3H6.C2H2/c1-4-6-7(3)5-2;1-2-6-4-3-5(1)6;1-3-4-2;1-3-2;1-2/h1,7H,5-6H2,2-3H3;5-6H,1-4H2;3H,1,4H2,2H3;3H,1H2,2H3;1-2H
InChIKeyPFJQVMVHGMYGPQ-UHFFFAOYSA-N
MW302.55 g/mol
LogP6.89
Rot. Bonds3

About acetylene;bicyclo[2.2.0]hexane;but-1-ene;4-methylhex-1-yne;prop-1-ene

acetylene;bicyclo[2.2.0]hexane;but-1-ene;4-methylhex-1-yne;prop-1-ene (PubChem CID 144536465) has the molecular formula C22H38 and a molecular weight of 302.55 g/mol. Its IUPAC name is acetylene;bicyclo[2.2.0]hexane;but-1-ene;4-methylhex-1-yne;prop-1-ene.

Molecular Properties

Compound Nameacetylene;bicyclo[2.2.0]hexane;but-1-ene;4-methylhex-1-yne;prop-1-ene
PubChem CID144536465
Molecular FormulaC22H38
Molecular Weight302.55 g/mol
Exact Mass302.30
IUPAC Nameacetylene;bicyclo[2.2.0]hexane;but-1-ene;4-methylhex-1-yne;prop-1-ene
SMILESC#C.C#CCC(C)CC.C1CC2CCC12.C=CC.C=CCC
InChIInChI=1S/C7H12.C6H10.C4H8.C3H6.C2H2/c1-4-6-7(3)5-2;1-2-6-4-3-5(1)6;1-3-4-2;1-3-2;1-2/h1,7H,5-6H2,2-3H3;5-6H,1-4H2;3H,1,4H2,2H3;3H,1H2,2H3;1-2H
InChIKeyPFJQVMVHGMYGPQ-UHFFFAOYSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.55
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;bicyclo[2.2.0]hexane;but-1-ene;4-methylhex-1-yne;prop-1-ene?
The IUPAC name of acetylene;bicyclo[2.2.0]hexane;but-1-ene;4-methylhex-1-yne;prop-1-ene (CID 144536465) is acetylene;bicyclo[2.2.0]hexane;but-1-ene;4-methylhex-1-yne;prop-1-ene.
What is the SMILES notation for acetylene;bicyclo[2.2.0]hexane;but-1-ene;4-methylhex-1-yne;prop-1-ene?
The canonical SMILES for acetylene;bicyclo[2.2.0]hexane;but-1-ene;4-methylhex-1-yne;prop-1-ene is C#C.C#CCC(C)CC.C1CC2CCC12.C=CC.C=CCC.
What is the InChIKey of acetylene;bicyclo[2.2.0]hexane;but-1-ene;4-methylhex-1-yne;prop-1-ene?
The InChIKey is PFJQVMVHGMYGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12.C6H10.C4H8.C3H6.C2H2/c1-4-6-7(3)5-2;1-2-6-4-3-5(1)6;1-3-4-2;1-3-2;1-2/h1,7H,5-6H2,2-3H3;5-6H,1-4H2;3H,1,4H2,2H3;3H,1H2,2H3;1-2H.
What are the key properties of acetylene;bicyclo[2.2.0]hexane;but-1-ene;4-methylhex-1-yne;prop-1-ene?
acetylene;bicyclo[2.2.0]hexane;but-1-ene;4-methylhex-1-yne;prop-1-ene has a molecular weight of 302.55 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;bicyclo[2.2.0]hexane;but-1-ene;4-methylhex-1-yne;prop-1-ene is sourced from PubChem (CID 144536465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).