4-ethyl-3-(4-ethyl-1,2-dihydroxyheptadecan-3-yl)oxyheptadecane-1,2-diol

C38H78O5 — CID 87065701

IUPAC4-ethyl-3-(4-ethyl-1,2-dihydroxyheptadecan-3-yl)oxyheptadecane-1,2-diol
SMILESCCCCCCCCCCCCCC(CC)C(OC(C(O)CO)C(CC)CCCCCCCCCCCCC)C(O)CO
InChIInChI=1S/C38H78O5/c1-5-9-11-13-15-17-19-21-23-25-27-29-33(7-3)37(35(41)31-39)43-38(36(42)32-40)34(8-4)30-28-26-24-22-20-18-16-14-12-10-6-2/h33-42H,5-32H2,1-4H3
InChIKeyGQXVAZBOVBAVOI-UHFFFAOYSA-N
MW615.04 g/mol
LogP9.90
Rot. Bonds34

About 4-ethyl-3-(4-ethyl-1,2-dihydroxyheptadecan-3-yl)oxyheptadecane-1,2-diol

4-ethyl-3-(4-ethyl-1,2-dihydroxyheptadecan-3-yl)oxyheptadecane-1,2-diol (PubChem CID 87065701) has the molecular formula C38H78O5 and a molecular weight of 615.04 g/mol. Its IUPAC name is 4-ethyl-3-(4-ethyl-1,2-dihydroxyheptadecan-3-yl)oxyheptadecane-1,2-diol.

Molecular Properties

Compound Name4-ethyl-3-(4-ethyl-1,2-dihydroxyheptadecan-3-yl)oxyheptadecane-1,2-diol
PubChem CID87065701
Molecular FormulaC38H78O5
Molecular Weight615.04 g/mol
Exact Mass614.58
IUPAC Name4-ethyl-3-(4-ethyl-1,2-dihydroxyheptadecan-3-yl)oxyheptadecane-1,2-diol
SMILESCCCCCCCCCCCCCC(CC)C(OC(C(O)CO)C(CC)CCCCCCCCCCCCC)C(O)CO
InChIInChI=1S/C38H78O5/c1-5-9-11-13-15-17-19-21-23-25-27-29-33(7-3)37(35(41)31-39)43-38(36(42)32-40)34(8-4)30-28-26-24-22-20-18-16-14-12-10-6-2/h33-42H,5-32H2,1-4H3
InChIKeyGQXVAZBOVBAVOI-UHFFFAOYSA-N
XLogP9.90
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.04
LogP ≤ 59.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-propylnonane-1,2-diol
CID 142914720
(2S,3R)-3-propylnonane-1,2-diol
CID 132503720
4-pentyldodecane-1,2,3-triol
CID 175047891
7-ethylpentadecan-8-ol
CID 91407819
6-ethyloctadecan-7-ol
CID 22321194
4-ethylnonadecane-1,3-diol
CID 57082750
2-ethyltetradecane-1,1-diol
CID 123855382
(2R,3R)-undecane-1,2,3-triol
CID 15641124
4-ethylnonan-3-ol
CID 135150430
(2S,3S)-decane-1,2,3-triol
CID 12619492
9,10-diethyloctadecane
CID 530164
4-ethylnonane-1,2,3-triol;pentane-1,2-diol
CID 174858885

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(4-ethyl-1,2-dihydroxyheptadecan-3-yl)oxyheptadecane-1,2-diol?
The IUPAC name of 4-ethyl-3-(4-ethyl-1,2-dihydroxyheptadecan-3-yl)oxyheptadecane-1,2-diol (CID 87065701) is 4-ethyl-3-(4-ethyl-1,2-dihydroxyheptadecan-3-yl)oxyheptadecane-1,2-diol.
What is the SMILES notation for 4-ethyl-3-(4-ethyl-1,2-dihydroxyheptadecan-3-yl)oxyheptadecane-1,2-diol?
The canonical SMILES for 4-ethyl-3-(4-ethyl-1,2-dihydroxyheptadecan-3-yl)oxyheptadecane-1,2-diol is CCCCCCCCCCCCCC(CC)C(OC(C(O)CO)C(CC)CCCCCCCCCCCCC)C(O)CO.
What is the InChIKey of 4-ethyl-3-(4-ethyl-1,2-dihydroxyheptadecan-3-yl)oxyheptadecane-1,2-diol?
The InChIKey is GQXVAZBOVBAVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78O5/c1-5-9-11-13-15-17-19-21-23-25-27-29-33(7-3)37(35(41)31-39)43-38(36(42)32-40)34(8-4)30-28-26-24-22-20-18-16-14-12-10-6-2/h33-42H,5-32H2,1-4H3.
What are the key properties of 4-ethyl-3-(4-ethyl-1,2-dihydroxyheptadecan-3-yl)oxyheptadecane-1,2-diol?
4-ethyl-3-(4-ethyl-1,2-dihydroxyheptadecan-3-yl)oxyheptadecane-1,2-diol has a molecular weight of 615.04 g/mol, XLogP of 9.90, 34 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(4-ethyl-1,2-dihydroxyheptadecan-3-yl)oxyheptadecane-1,2-diol is sourced from PubChem (CID 87065701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).