3-methylbuta-1,2-diene;1-pentoxynaphthalene

C20H26O — CID 174706158

IUPAC3-methylbuta-1,2-diene;1-pentoxynaphthalene
SMILESC=C=C(C)C.CCCCCOc1cccc2ccccc12
InChIInChI=1S/C15H18O.C5H8/c1-2-3-6-12-16-15-11-7-9-13-8-4-5-10-14(13)15;1-4-5(2)3/h4-5,7-11H,2-3,6,12H2,1H3;1H2,2-3H3
InChIKeyZDBPFRJDOUDHKV-UHFFFAOYSA-N
MW282.43 g/mol
LogP6.15
Rot. Bonds5

About 3-methylbuta-1,2-diene;1-pentoxynaphthalene

3-methylbuta-1,2-diene;1-pentoxynaphthalene (PubChem CID 174706158) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-methylbuta-1,2-diene;1-pentoxynaphthalene.

Molecular Properties

Compound Name3-methylbuta-1,2-diene;1-pentoxynaphthalene
PubChem CID174706158
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Name3-methylbuta-1,2-diene;1-pentoxynaphthalene
SMILESC=C=C(C)C.CCCCCOc1cccc2ccccc12
InChIInChI=1S/C15H18O.C5H8/c1-2-3-6-12-16-15-11-7-9-13-8-4-5-10-14(13)15;1-4-5(2)3/h4-5,7-11H,2-3,6,12H2,1H3;1H2,2-3H3
InChIKeyZDBPFRJDOUDHKV-UHFFFAOYSA-N
XLogP6.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.43
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butoxynaphthalene
CID 13262700
4-methylpenta-2,3-dien-2-yl prop-2-enoate;1-pentoxynaphthalene
CID 174693392
1-decoxyphenanthrene
CID 140993229
1-butoxynaphthalene;pentane-1,5-diol
CID 67747662
N-butyl-4-naphthalen-1-yloxybutan-1-amine
CID 2249724
5-pentoxynaphthalen-2-ol
CID 22144275
5-pentoxynaphthalen-1-ol
CID 67823980
1-nonoxyanthracene
CID 86193569
1,2,3-tridodecoxybenzene
CID 11308140
1,4-didodecoxynaphthalene
CID 21304164
1,2,3-trihexadecoxybenzene
CID 15518170
1,6-dipentoxynaphthalene
CID 22144299

Frequently Asked Questions

What is the IUPAC name of 3-methylbuta-1,2-diene;1-pentoxynaphthalene?
The IUPAC name of 3-methylbuta-1,2-diene;1-pentoxynaphthalene (CID 174706158) is 3-methylbuta-1,2-diene;1-pentoxynaphthalene.
What is the SMILES notation for 3-methylbuta-1,2-diene;1-pentoxynaphthalene?
The canonical SMILES for 3-methylbuta-1,2-diene;1-pentoxynaphthalene is C=C=C(C)C.CCCCCOc1cccc2ccccc12.
What is the InChIKey of 3-methylbuta-1,2-diene;1-pentoxynaphthalene?
The InChIKey is ZDBPFRJDOUDHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O.C5H8/c1-2-3-6-12-16-15-11-7-9-13-8-4-5-10-14(13)15;1-4-5(2)3/h4-5,7-11H,2-3,6,12H2,1H3;1H2,2-3H3.
What are the key properties of 3-methylbuta-1,2-diene;1-pentoxynaphthalene?
3-methylbuta-1,2-diene;1-pentoxynaphthalene has a molecular weight of 282.43 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbuta-1,2-diene;1-pentoxynaphthalene is sourced from PubChem (CID 174706158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).