3,7-didodecoxydodecane

C36H74O2 — CID 123502949

IUPAC3,7-didodecoxydodecane
SMILESCCCCCCCCCCCCOC(CC)CCCC(CCCCC)OCCCCCCCCCCCC
InChIInChI=1S/C36H74O2/c1-5-9-12-14-16-18-20-22-24-27-33-37-35(8-4)31-29-32-36(30-26-11-7-3)38-34-28-25-23-21-19-17-15-13-10-6-2/h35-36H,5-34H2,1-4H3
InChIKeySTLSNAPZUGOPQC-UHFFFAOYSA-N
MW538.99 g/mol
LogP12.76
Rot. Bonds33

About 3,7-didodecoxydodecane

3,7-didodecoxydodecane (PubChem CID 123502949) has the molecular formula C36H74O2 and a molecular weight of 538.99 g/mol. Its IUPAC name is 3,7-didodecoxydodecane.

Molecular Properties

Compound Name3,7-didodecoxydodecane
PubChem CID123502949
Molecular FormulaC36H74O2
Molecular Weight538.99 g/mol
Exact Mass538.57
IUPAC Name3,7-didodecoxydodecane
SMILESCCCCCCCCCCCCOC(CC)CCCC(CCCCC)OCCCCCCCCCCCC
InChIInChI=1S/C36H74O2/c1-5-9-12-14-16-18-20-22-24-27-33-37-35(8-4)31-29-32-36(30-26-11-7-3)38-34-28-25-23-21-19-17-15-13-10-6-2/h35-36H,5-34H2,1-4H3
InChIKeySTLSNAPZUGOPQC-UHFFFAOYSA-N
XLogP12.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.99
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-nonoxypentan-1-ol
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11-tetradecoxytridecane-1,2-diol
CID 87328818
1,3-didecoxyundecane
CID 142711236
3-pentoxyhexadecan-1-amine
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CID 57247506
5-docosan-5-yloxypentan-1-ol
CID 139884775
2-tetradecoxydecan-1-ol
CID 155667265
1-(2-dodecoxydecoxy)dodecane
CID 175347971

Frequently Asked Questions

What is the IUPAC name of 3,7-didodecoxydodecane?
The IUPAC name of 3,7-didodecoxydodecane (CID 123502949) is 3,7-didodecoxydodecane.
What is the SMILES notation for 3,7-didodecoxydodecane?
The canonical SMILES for 3,7-didodecoxydodecane is CCCCCCCCCCCCOC(CC)CCCC(CCCCC)OCCCCCCCCCCCC.
What is the InChIKey of 3,7-didodecoxydodecane?
The InChIKey is STLSNAPZUGOPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74O2/c1-5-9-12-14-16-18-20-22-24-27-33-37-35(8-4)31-29-32-36(30-26-11-7-3)38-34-28-25-23-21-19-17-15-13-10-6-2/h35-36H,5-34H2,1-4H3.
What are the key properties of 3,7-didodecoxydodecane?
3,7-didodecoxydodecane has a molecular weight of 538.99 g/mol, XLogP of 12.76, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-didodecoxydodecane is sourced from PubChem (CID 123502949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).