2,3,4,5,6,7,8,9,10,11-decamethylideneoctadecane-1,1-diol

C28H38O2 — CID 19752128

IUPAC2,3,4,5,6,7,8,9,10,11-decamethylideneoctadecane-1,1-diol
SMILESC=C(CCCCCCC)C(=C)C(=C)C(=C)C(=C)C(=C)C(=C)C(=C)C(=C)C(=C)C(O)O
InChIInChI=1S/C28H38O2/c1-12-13-14-15-16-17-18(2)19(3)20(4)21(5)22(6)23(7)24(8)25(9)26(10)27(11)28(29)30/h28-30H,2-17H2,1H3
InChIKeyRVPKLGMGNHUDDR-UHFFFAOYSA-N
MW406.61 g/mol
LogP7.22
Rot. Bonds16

About 2,3,4,5,6,7,8,9,10,11-decamethylideneoctadecane-1,1-diol

2,3,4,5,6,7,8,9,10,11-decamethylideneoctadecane-1,1-diol (PubChem CID 19752128) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is 2,3,4,5,6,7,8,9,10,11-decamethylideneoctadecane-1,1-diol.

Molecular Properties

Compound Name2,3,4,5,6,7,8,9,10,11-decamethylideneoctadecane-1,1-diol
PubChem CID19752128
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name2,3,4,5,6,7,8,9,10,11-decamethylideneoctadecane-1,1-diol
SMILESC=C(CCCCCCC)C(=C)C(=C)C(=C)C(=C)C(=C)C(=C)C(=C)C(=C)C(=C)C(O)O
InChIInChI=1S/C28H38O2/c1-12-13-14-15-16-17-18(2)19(3)20(4)21(5)22(6)23(7)24(8)25(9)26(10)27(11)28(29)30/h28-30H,2-17H2,1H3
InChIKeyRVPKLGMGNHUDDR-UHFFFAOYSA-N
XLogP7.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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1-(dimethylidene-λ6-sulfanylidene)-2,3-dimethylidenepentadecan-1-ol;methane
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3-methylidenenonan-2-one
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2-methylidenedecanoic acid;2-methylideneundecanoic acid
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11-methylidenetricosan-12-one
CID 146586592
6-methylidenedodecane
CID 21453027
henicos-1-en-2-ol
CID 90735098
6-methylidenetetradecane
CID 21477883
dec-1-en-2-yl(trimethyl)silane
CID 11665658
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CID 22648504

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7,8,9,10,11-decamethylideneoctadecane-1,1-diol?
The IUPAC name of 2,3,4,5,6,7,8,9,10,11-decamethylideneoctadecane-1,1-diol (CID 19752128) is 2,3,4,5,6,7,8,9,10,11-decamethylideneoctadecane-1,1-diol.
What is the SMILES notation for 2,3,4,5,6,7,8,9,10,11-decamethylideneoctadecane-1,1-diol?
The canonical SMILES for 2,3,4,5,6,7,8,9,10,11-decamethylideneoctadecane-1,1-diol is C=C(CCCCCCC)C(=C)C(=C)C(=C)C(=C)C(=C)C(=C)C(=C)C(=C)C(=C)C(O)O.
What is the InChIKey of 2,3,4,5,6,7,8,9,10,11-decamethylideneoctadecane-1,1-diol?
The InChIKey is RVPKLGMGNHUDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2/c1-12-13-14-15-16-17-18(2)19(3)20(4)21(5)22(6)23(7)24(8)25(9)26(10)27(11)28(29)30/h28-30H,2-17H2,1H3.
What are the key properties of 2,3,4,5,6,7,8,9,10,11-decamethylideneoctadecane-1,1-diol?
2,3,4,5,6,7,8,9,10,11-decamethylideneoctadecane-1,1-diol has a molecular weight of 406.61 g/mol, XLogP of 7.22, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7,8,9,10,11-decamethylideneoctadecane-1,1-diol is sourced from PubChem (CID 19752128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).