2,18-dimethyl-6,14-bis(4-methylpentyl)-10-(3-phenylmethoxypropyl)nonadecane-6,14-diol

C43H80O3 — CID 139255028

IUPAC2,18-dimethyl-6,14-bis(4-methylpentyl)-10-(3-phenylmethoxypropyl)nonadecane-6,14-diol
SMILESCC(C)CCCC(O)(CCCC(C)C)CCCC(CCCOCc1ccccc1)CCCC(O)(CCCC(C)C)CCCC(C)C
InChIInChI=1S/C43H80O3/c1-36(2)19-12-28-42(44,29-13-20-37(3)4)32-16-25-40(27-18-34-46-35-41-23-10-9-11-24-41)26-17-33-43(45,30-14-21-38(5)6)31-15-22-39(7)8/h9-11,23-24,36-40,44-45H,12-22,25-35H2,1-8H3
InChIKeyVNANHOLXPFSLRA-UHFFFAOYSA-N
MW645.11 g/mol
LogP12.71
Rot. Bonds30

About 2,18-dimethyl-6,14-bis(4-methylpentyl)-10-(3-phenylmethoxypropyl)nonadecane-6,14-diol

2,18-dimethyl-6,14-bis(4-methylpentyl)-10-(3-phenylmethoxypropyl)nonadecane-6,14-diol (PubChem CID 139255028) has the molecular formula C43H80O3 and a molecular weight of 645.11 g/mol. Its IUPAC name is 2,18-dimethyl-6,14-bis(4-methylpentyl)-10-(3-phenylmethoxypropyl)nonadecane-6,14-diol.

Molecular Properties

Compound Name2,18-dimethyl-6,14-bis(4-methylpentyl)-10-(3-phenylmethoxypropyl)nonadecane-6,14-diol
PubChem CID139255028
Molecular FormulaC43H80O3
Molecular Weight645.11 g/mol
Exact Mass644.61
IUPAC Name2,18-dimethyl-6,14-bis(4-methylpentyl)-10-(3-phenylmethoxypropyl)nonadecane-6,14-diol
SMILESCC(C)CCCC(O)(CCCC(C)C)CCCC(CCCOCc1ccccc1)CCCC(O)(CCCC(C)C)CCCC(C)C
InChIInChI=1S/C43H80O3/c1-36(2)19-12-28-42(44,29-13-20-37(3)4)32-16-25-40(27-18-34-46-35-41-23-10-9-11-24-41)26-17-33-43(45,30-14-21-38(5)6)31-15-22-39(7)8/h9-11,23-24,36-40,44-45H,12-22,25-35H2,1-8H3
InChIKeyVNANHOLXPFSLRA-UHFFFAOYSA-N
XLogP12.71
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.11
LogP ≤ 512.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,18-dimethyl-6,14-bis(4-methylpentyl)-10-(3-phenylmethoxypropyl)nonadecane-6,14-diol with MolForge

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Related Compounds

(4S)-6-methyl-1-phenylmethoxyheptan-4-ol
CID 11322322
4-methyl-7-phenylmethoxyheptan-1-ol
CID 142091030
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
2-methyl-6-phenylmethoxyhexan-2-ol
CID 130681536
(4-hydroperoxy-4-methoxybutoxy)methylbenzene
CID 102051032
(4-chloro-6-methylheptoxy)methylbenzene
CID 130537115
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
2-(7-phenylmethoxyheptyl)propane-1,3-diol
CID 10612787
3-methyl-6-phenylmethoxyhexan-2-amine
CID 130588586
2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol
CID 131987442
1-phenyl-4-phenylmethoxybutan-1-ol
CID 101407523
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003

Frequently Asked Questions

What is the IUPAC name of 2,18-dimethyl-6,14-bis(4-methylpentyl)-10-(3-phenylmethoxypropyl)nonadecane-6,14-diol?
The IUPAC name of 2,18-dimethyl-6,14-bis(4-methylpentyl)-10-(3-phenylmethoxypropyl)nonadecane-6,14-diol (CID 139255028) is 2,18-dimethyl-6,14-bis(4-methylpentyl)-10-(3-phenylmethoxypropyl)nonadecane-6,14-diol.
What is the SMILES notation for 2,18-dimethyl-6,14-bis(4-methylpentyl)-10-(3-phenylmethoxypropyl)nonadecane-6,14-diol?
The canonical SMILES for 2,18-dimethyl-6,14-bis(4-methylpentyl)-10-(3-phenylmethoxypropyl)nonadecane-6,14-diol is CC(C)CCCC(O)(CCCC(C)C)CCCC(CCCOCc1ccccc1)CCCC(O)(CCCC(C)C)CCCC(C)C.
What is the InChIKey of 2,18-dimethyl-6,14-bis(4-methylpentyl)-10-(3-phenylmethoxypropyl)nonadecane-6,14-diol?
The InChIKey is VNANHOLXPFSLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H80O3/c1-36(2)19-12-28-42(44,29-13-20-37(3)4)32-16-25-40(27-18-34-46-35-41-23-10-9-11-24-41)26-17-33-43(45,30-14-21-38(5)6)31-15-22-39(7)8/h9-11,23-24,36-40,44-45H,12-22,25-35H2,1-8H3.
What are the key properties of 2,18-dimethyl-6,14-bis(4-methylpentyl)-10-(3-phenylmethoxypropyl)nonadecane-6,14-diol?
2,18-dimethyl-6,14-bis(4-methylpentyl)-10-(3-phenylmethoxypropyl)nonadecane-6,14-diol has a molecular weight of 645.11 g/mol, XLogP of 12.71, 30 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,18-dimethyl-6,14-bis(4-methylpentyl)-10-(3-phenylmethoxypropyl)nonadecane-6,14-diol is sourced from PubChem (CID 139255028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).