4-pentyl-4,7-dihydro-1,3-dioxepine

C10H18O2 — CID 135085663

IUPAC4-pentyl-4,7-dihydro-1,3-dioxepine
SMILESCCCCCC1C=CCOCO1
InChIInChI=1S/C10H18O2/c1-2-3-4-6-10-7-5-8-11-9-12-10/h5,7,10H,2-4,6,8-9H2,1H3
InChIKeyURBZMPDFQTVWQP-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.50
Rot. Bonds4

About 4-pentyl-4,7-dihydro-1,3-dioxepine

4-pentyl-4,7-dihydro-1,3-dioxepine (PubChem CID 135085663) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 4-pentyl-4,7-dihydro-1,3-dioxepine.

Molecular Properties

Compound Name4-pentyl-4,7-dihydro-1,3-dioxepine
PubChem CID135085663
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name4-pentyl-4,7-dihydro-1,3-dioxepine
SMILESCCCCCC1C=CCOCO1
InChIInChI=1S/C10H18O2/c1-2-3-4-6-10-7-5-8-11-9-12-10/h5,7,10H,2-4,6,8-9H2,1H3
InChIKeyURBZMPDFQTVWQP-UHFFFAOYSA-N
XLogP2.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Cyclohept-2-enyl methyl carbonate
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[(2Z)-cyclooct-2-en-1-yl] methyl carbonate
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3-Methoxy-cycloheptene
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4-HNE-Dimethylacetal
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(e)-4-Hydroxy-2-nonenal-diethylacetal
CID 14298925
4-Hydroxynonenal-diethylacetal
CID 57319218
3-(Ethoxymethoxy)oct-1-ene
CID 88003605
1-Octene, 3-(methoxymethoxy)-
CID 542474
5-butyl-2,5-dimethoxy-2H-furan
CID 12216653
6-methoxy-2-pentyl-3,6-dihydro-2H-pyran
CID 12462321
(E)-8-(methoxymethoxy)tridec-6-ene
CID 13267433

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-4,7-dihydro-1,3-dioxepine?
The IUPAC name of 4-pentyl-4,7-dihydro-1,3-dioxepine (CID 135085663) is 4-pentyl-4,7-dihydro-1,3-dioxepine.
What is the SMILES notation for 4-pentyl-4,7-dihydro-1,3-dioxepine?
The canonical SMILES for 4-pentyl-4,7-dihydro-1,3-dioxepine is CCCCCC1C=CCOCO1.
What is the InChIKey of 4-pentyl-4,7-dihydro-1,3-dioxepine?
The InChIKey is URBZMPDFQTVWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-2-3-4-6-10-7-5-8-11-9-12-10/h5,7,10H,2-4,6,8-9H2,1H3.
What are the key properties of 4-pentyl-4,7-dihydro-1,3-dioxepine?
4-pentyl-4,7-dihydro-1,3-dioxepine has a molecular weight of 170.25 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-4,7-dihydro-1,3-dioxepine is sourced from PubChem (CID 135085663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).