(3S)-3-methyl-6-methylidenehenicosane

C23H46 — CID 174024311

IUPAC(3S)-3-methyl-6-methylidenehenicosane
SMILESC=C(CCCCCCCCCCCCCCC)CC[C@@H](C)CC
InChIInChI=1S/C23H46/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23(4)21-20-22(3)6-2/h22H,4-21H2,1-3H3/t22-/m0/s1
InChIKeyCKQVJFIVGPEBBL-QFIPXVFZSA-N
MW322.62 g/mol
LogP8.85
Rot. Bonds18

About (3S)-3-methyl-6-methylidenehenicosane

(3S)-3-methyl-6-methylidenehenicosane (PubChem CID 174024311) has the molecular formula C23H46 and a molecular weight of 322.62 g/mol. Its IUPAC name is (3S)-3-methyl-6-methylidenehenicosane.

Molecular Properties

Compound Name(3S)-3-methyl-6-methylidenehenicosane
PubChem CID174024311
Molecular FormulaC23H46
Molecular Weight322.62 g/mol
Exact Mass322.36
IUPAC Name(3S)-3-methyl-6-methylidenehenicosane
SMILESC=C(CCCCCCCCCCCCCCC)CC[C@@H](C)CC
InChIInChI=1S/C23H46/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23(4)21-20-22(3)6-2/h22H,4-21H2,1-3H3/t22-/m0/s1
InChIKeyCKQVJFIVGPEBBL-QFIPXVFZSA-N
XLogP8.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.62
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

2-methyl-5-methylideneundecane
CID 54320712
3,5-dimethyl-8-methylidenedodecane
CID 123462776
3,5-dimethyl-10-methylidenepentadecane
CID 123460821
6-methylidenedodecane
CID 21453027
6-methylidenetetradecane
CID 21477883
5-methyl-9-methylidenetetradecane
CID 142037910
14-ethyl-11-methylideneoctacosane
CID 142291477
19-methylideneheptatriacontane;titanium
CID 174477367
2-chloro-6-methylidenedodecane
CID 139337956
4-methylidenenonadecane
CID 139983203
4-methylidenetricosane
CID 139983205
17-methylidenetricosan-9-amine
CID 129036120

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-6-methylidenehenicosane?
The IUPAC name of (3S)-3-methyl-6-methylidenehenicosane (CID 174024311) is (3S)-3-methyl-6-methylidenehenicosane.
What is the SMILES notation for (3S)-3-methyl-6-methylidenehenicosane?
The canonical SMILES for (3S)-3-methyl-6-methylidenehenicosane is C=C(CCCCCCCCCCCCCCC)CC[C@@H](C)CC.
What is the InChIKey of (3S)-3-methyl-6-methylidenehenicosane?
The InChIKey is CKQVJFIVGPEBBL-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H46/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23(4)21-20-22(3)6-2/h22H,4-21H2,1-3H3/t22-/m0/s1.
What are the key properties of (3S)-3-methyl-6-methylidenehenicosane?
(3S)-3-methyl-6-methylidenehenicosane has a molecular weight of 322.62 g/mol, XLogP of 8.85, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-6-methylidenehenicosane is sourced from PubChem (CID 174024311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).